CID 3086041

7-oxoglycolithocholate

Structural Information

Molecular Formula
C26H41NO5
SMILES
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)C
InChI
InChI=1S/C26H41NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-20,24,28H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,24+,25+,26-/m1/s1
InChIKey
MOZIKWXTNVWDAB-JPNWVCBHSA-N
Compound name
2-[[(4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-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

3
References

7
Patents

447.29846 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.30574 209.3
[M+Na]+ 470.28768 209.3
[M-H]- 446.29118 208.9
[M+NH4]+ 465.33228 224.7
[M+K]+ 486.26162 204.8
[M+H-H2O]+ 430.29572 204.4
[M+HCOO]- 492.29666 211.9
[M+CH3COO]- 506.31231 234.3
[M+Na-2H]- 468.27313 203.8
[M]+ 447.29791 202.0
[M]- 447.29901 202.0
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

patents stripe