CID 5284096

3alpha,12alpha-dihydroxy-5beta-chola-8,14-dien-24-oic acid

Structural Information

Molecular Formula
C24H36O4
SMILES
C[C@H](CCC(=O)O)[C@H]1CC=C2[C@@]1([C@H](CC3=C2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
InChI
InChI=1S/C24H36O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h8,14-16,18,21,25-26H,4-7,9-13H2,1-3H3,(H,27,28)/t14-,15-,16-,18-,21+,23+,24-/m1/s1
InChIKey
MQYPMJSEDOYFPM-UEQLBJJHSA-N
Compound name
(4R)-4-[(3R,5R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.26135 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.26863 198.0
[M+Na]+ 411.25057 201.4
[M-H]- 387.25407 198.1
[M+NH4]+ 406.29517 216.2
[M+K]+ 427.22451 195.6
[M+H-H2O]+ 371.25861 193.0
[M+HCOO]- 433.25955 202.5
[M+CH3COO]- 447.27520 218.9
[M+Na-2H]- 409.23602 194.6
[M]+ 388.26080 192.5
[M]- 388.26190 192.5
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.