Spectrum LU017803 for Indinavir

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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
InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
CBVCZFGXHXORBI-PXQQMZJSSA-N
C36H47N5O4
613.3628049839999
OC(=NC1C=2C=CC=CC2CC1O)C(CC=3C=CC=CC3)CC(O)CN4CCN(CC=5C=NC=CC5)CC4C(O)=NC(C)(C)C

Mass Spectral Metadata

NameValue
2020.08.19
LU017803
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
613.3628
Q Exactive Orbitrap (Thermo Scientific)
LC-ESI-QFT
MS2
ESI
HCD
45
17500
Acquity BEH C18 1.7um, 2.1x150mm (Waters)
90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
0.20 mL/min
15.300 min
0.1% formic acid
methanol
6661510.875
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
positive
2.8238877699459204
0.6373289391434803
614.3701
[M+H]+
1.0986602374414447 ppm
-6.749839999429241E-4 Da