CID 5283978

3beta,7beta-dihydroxychol-5-en-24-oic acid

Structural Information

Molecular Formula
C24H38O4
SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C
InChI
InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h13-14,16-20,22,25-26H,4-12H2,1-3H3,(H,27,28)/t14-,16+,17-,18+,19+,20+,22+,23+,24-/m1/s1
InChIKey
PXHCARRJGFGPAC-SZQOYVLDSA-N
Compound name
(4R)-4-[(3S,7R,8S,9S,10R,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

5
Patents

390.277 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.28428 197.4
[M+Na]+ 413.26622 203.1
[M+NH4]+ 408.31082 207.3
[M+K]+ 429.24016 196.0
[M-H]- 389.26972 197.4
[M+Na-2H]- 411.25167 196.1
[M]+ 390.27645 198.1
[M]- 390.27755 198.1
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