CID 118701774

Noravicholic acid

Structural Information

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

0
References

0
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.