Spectrum RP026802 for 5?-CHOLANIC ACID-3?_ 6?_7?-TRIOL N-(2-SULPHOETHYL)-AMIDE SODIUM SALT

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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/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)/t15-,16-,17-,18+,19+,20+,22+,23-,24+,25-,26-/m1/s1
XSOLDPYUICCHJX-QZEPYOAJSA-N
C26H45NO7S
515.29167378
O=S(=O)(O)CCN=C(O)CCC(C)C1CCC2C3C(O)C(O)C4CC(O)CCC4(C)C3CCC12C

Mass Spectral Metadata

NameValue
RP026802
Peaks with additional N2/O included
2017.10.27
BGC, Helmholtz Zentrum Muenchen
CC BY
Copyright (C) 2017
515.2917
maXis plus UHR-ToF-MS, Bruker Daltonics
LC-ESI-QTOF
MS2
ESI
CID
20
BEH C18 1.7um, 2.1x100mm, Waters
95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
400 uL/min
3.710 min
Water with 0.1% formic acid
ACN with 0.1% formic acid
RMassBank 2.4.0
positive
1.9120773015058428
0.5517088881357661
516.299
[M+H]+
1.2469131259570974 ppm
-6.437800000185234E-4 Da