CID 10253857

7-oxoglycodeoxycholate

Structural Information

Molecular Formula
C26H41NO6
SMILES
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
InChI
InChI=1S/C26H41NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-19,21,24,28,30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,21+,24+,25+,26-/m1/s1
InChIKey
LSIUQFINAGKPOI-OOHCVHQXSA-N
Compound name
2-[[(4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

463.2934 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.30068 210.9
[M+Na]+ 486.28262 211.2
[M-H]- 462.28612 209.5
[M+NH4]+ 481.32722 225.2
[M+K]+ 502.25656 207.1
[M+H-H2O]+ 446.29066 206.9
[M+HCOO]- 508.29160 212.2
[M+CH3COO]- 522.30725 236.2
[M+Na-2H]- 484.26807 205.3
[M]+ 463.29285 204.0
[M]- 463.29395 204.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.