CID 102067039

L-serocholate

Structural Information

Molecular Formula
C27H45NO7
SMILES
C[C@H](CCC(=O)N[C@@H](CO)C(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
InChI
InChI=1S/C27H45NO7/c1-14(4-7-23(33)28-20(13-29)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,29-32H,4-13H2,1-3H3,(H,28,33)(H,34,35)/t14-,15+,16-,17-,18+,19+,20+,21-,22+,24+,26+,27-/m1/s1
InChIKey
LLEBFOGPKXFKIL-QCBZUUICSA-N
Compound name
(2S)-3-hydroxy-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

495.3196 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.32688 215.8
[M+Na]+ 518.30882 215.6
[M+NH4]+ 513.35342 221.3
[M+K]+ 534.28276 212.8
[M-H]- 494.31232 212.2
[M+Na-2H]- 516.29427 210.1
[M]+ 495.31905 214.0
[M]- 495.32015 214.0
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

No patent data available for this compound.