CID 11954205

Glycochenodeoxycholic acid 7-sulfate

Structural Information

Molecular Formula
C26H43NO8S
SMILES
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)OS(=O)(=O)O)C
InChI
InChI=1S/C26H43NO8S/c1-15(4-7-22(29)27-14-23(30)31)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)35-36(32,33)34/h15-21,24,28H,4-14H2,1-3H3,(H,27,29)(H,30,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1
InChIKey
GLYPHOJMMLQNJQ-GYPHWSFCSA-N
Compound name
2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2
Patents

529.27094 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.27822 216.8
[M+Na]+ 552.26016 214.9
[M-H]- 528.26366 213.7
[M+NH4]+ 547.30476 228.1
[M+K]+ 568.23410 213.0
[M+H-H2O]+ 512.26820 214.6
[M+HCOO]- 574.26914 212.2
[M+CH3COO]- 588.28479 242.7
[M+Na-2H]- 550.24561 216.1
[M]+ 529.27039 214.9
[M]- 529.27149 214.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe