CID 17756586

(23s)-methylcholic acid

Structural Information

Molecular Formula
C25H42O5
SMILES
C[C@H](C[C@H](C)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/C25H42O5/c1-13(9-14(2)23(29)30)17-5-6-18-22-19(12-21(28)25(17,18)4)24(3)8-7-16(26)10-15(24)11-20(22)27/h13-22,26-28H,5-12H2,1-4H3,(H,29,30)/t13-,14+,15+,16-,17-,18+,19+,20-,21+,22+,24+,25-/m1/s1
InChIKey
XKZHNFLHDHLLRG-WKZZHUGKSA-N
Compound name
(2S,4R)-2-methyl-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]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

26
Patents

422.30322 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.31050 206.3
[M+Na]+ 445.29244 207.2
[M-H]- 421.29594 204.0
[M+NH4]+ 440.33704 222.2
[M+K]+ 461.26638 202.4
[M+H-H2O]+ 405.30048 202.8
[M+HCOO]- 467.30142 204.8
[M+CH3COO]- 481.31707 225.3
[M+Na-2H]- 443.27789 199.1
[M]+ 422.30267 197.9
[M]- 422.30377 197.9
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