CID 21122579

Sarcochenodeoxycholic acid

Structural Information

Molecular Formula
C27H45NO5
SMILES
C[C@H](CCC(=O)N(C)CC(=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)O)C
InChI
InChI=1S/C27H45NO5/c1-16(5-8-23(31)28(4)15-24(32)33)19-6-7-20-25-21(10-12-27(19,20)3)26(2)11-9-18(29)13-17(26)14-22(25)30/h16-22,25,29-30H,5-15H2,1-4H3,(H,32,33)/t16-,17+,18-,19-,20+,21+,22-,25+,26+,27-/m1/s1
InChIKey
YZYBIGOLMMAZFK-USDKYCQXSA-N
Compound name
2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-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]-methylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

11
Patents

463.32977 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.33705 214.4
[M+Na]+ 486.31899 213.3
[M-H]- 462.32249 213.8
[M+NH4]+ 481.36359 229.2
[M+K]+ 502.29293 210.0
[M+H-H2O]+ 446.32703 209.8
[M+HCOO]- 508.32797 215.5
[M+CH3COO]- 522.34362 238.8
[M+Na-2H]- 484.30444 207.4
[M]+ 463.32922 207.6
[M]- 463.33032 207.6
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