Spectrum EQ325151 for MCYR

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Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
NA
InChI=1S/C52H72N10O13/c1-28(25-29(2)41(75-8)27-34-13-10-9-11-14-34)16-21-37-30(3)44(65)59-39(50(71)72)22-23-42(64)62(7)33(6)47(68)56-32(5)46(67)60-40(26-35-17-19-36(63)20-18-35)49(70)61-43(51(73)74)31(4)45(66)58-38(48(69)57-37)15-12-24-55-52(53)54/h9-11,13-14,16-21,25,29-32,37-41,43,63H,6,12,15,22-24,26-27H2,1-5,7-8H3,(H,56,68)(H,57,69)(H,58,66)(H,59,65)(H,60,67)(H,61,70)(H,71,72)(H,73,74)(H4,53,54,55)/b21-16+,28-25+/t29-,30-,31-,32+,37-,38-,39+,40-,41-,43+/m0/s1
OWHASZQTEFAUJC-GJRPNUFSSA-N
C52H72N10O13
1044.528032364
O=C(O)C1N=C(O)C(C)C(N=C(O)C(N=C(O)C(C)C(N=C(O)C(N=C(O)C(N=C(O)C(=C)N(C(=O)CC1)C)C)CC2=CC=C(O)C=C2)C(=O)O)CCCNC(=N)N)C=CC(=CC(C)C(OC)CC=3C=CC=CC3)C

Mass Spectral Metadata

NameValue
EQ325151
2020.02.03
E. Janssen [dtc], B. Lauper [com]
CC BY SA
Copyright (C) Eawag 2019
1044.528
Q Exactive Plus Orbitrap Thermo Scientific
LC-ESI-QFT
MS2
ESI
HCD
15 % (nominal)
17500
XBridge C18 3.5um, 2.1x50mm, Waters
90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
200 uL/min
8.062 min
water with 0.1% formic acid
MeOH with 0.1% formic acid
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.1
negative
0.15819965140418515
0.14399952834678076
1043.5208
[M-H]-
0.04181612872534761 ppm
4.3636000100377714E-5 Da