CID 52931535

3alpha,7alpha,12alpha-trihydroxy-5beta-23e-cholestan-26-oic acid

Structural Information

Molecular Formula
C26H42O5
SMILES
C[C@H](C/C=C/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/C26H42O5/c1-15(6-4-5-7-23(30)31)18-8-9-19-24-20(14-22(29)26(18,19)3)25(2)11-10-17(27)12-16(25)13-21(24)28/h4-5,15-22,24,27-29H,6-14H2,1-3H3,(H,30,31)/b5-4+/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1
InChIKey
QOSXDERODNPQLN-WAYHEFBISA-N
Compound name
(E,6R)-6-[(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]hept-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.30322 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.31050 209.9
[M+Na]+ 457.29244 211.0
[M-H]- 433.29594 207.5
[M+NH4]+ 452.33704 225.4
[M+K]+ 473.26638 204.8
[M+H-H2O]+ 417.30048 205.8
[M+HCOO]- 479.30142 209.4
[M+CH3COO]- 493.31707 225.9
[M+Na-2H]- 455.27789 203.3
[M]+ 434.30267 201.6
[M]- 434.30377 201.6
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.