CID 5284235

3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oic acid

Structural Information

Molecular Formula
C27H46O5
SMILES
C[C@H](CCC(C(C)C(=O)O)O)[C@H]1CC[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
InChI
InChI=1S/C27H46O5/c1-15(5-8-22(29)16(2)25(31)32)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(28)13-17(26)14-23(24)30/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/t15-,16?,17+,18-,19-,20+,21+,22?,23-,24+,26+,27-/m1/s1
InChIKey
MCVJTZAENNGXTM-OYCVBOJLSA-N
Compound name
(6R)-6-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-2-methylheptanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

450.33453 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.341806 214.9
[M+Na]+ 473.323748 213.6
[M-H]- 449.327254 211.7
[M+NH4]+ 468.368353 229.2
[M+K]+ 489.297688 209.2
[M+H-H2O]+ 433.331790 211.1
[M+HCOO]- 495.332731 211.7
[M+CH3COO]- 509.348381 230.7
[M+Na-2H]- 471.309196 206.1
[M]+ 450.33398142 206.0
[M]- 450.33507858 206.0
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

No patent data available for this compound.