CID 158738

Norcholic acid

Structural Information

Molecular Formula
C23H38O5
SMILES
C[C@H](CC(=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/C23H38O5/c1-12(8-20(27)28)15-4-5-16-21-17(11-19(26)23(15,16)3)22(2)7-6-14(24)9-13(22)10-18(21)25/h12-19,21,24-26H,4-11H2,1-3H3,(H,27,28)/t12-,13+,14-,15-,16+,17+,18-,19+,21+,22+,23-/m1/s1
InChIKey
SHUYNJFEXPRUGR-RTCCEZQESA-N
Compound name
(3R)-3-[(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]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

82
Patents

394.2719 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.27918 198.3
[M+Na]+ 417.26112 200.4
[M-H]- 393.26462 196.5
[M+NH4]+ 412.30572 215.6
[M+K]+ 433.23506 195.3
[M+H-H2O]+ 377.26916 194.6
[M+HCOO]- 439.27010 198.6
[M+CH3COO]- 453.28575 218.5
[M+Na-2H]- 415.24657 193.1
[M]+ 394.27135 189.9
[M]- 394.27245 189.9
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