CID 5284221

1beta,3alpha,7alpha,12alpha-tetrahydroxy-5beta-cholestan-26-oic acid

Structural Information

Molecular Formula
C27H46O6
SMILES
C[C@H](CCCC(C)C(=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([C@@H](C[C@H](C4)O)O)C)O)O)C
InChI
InChI=1S/C27H46O6/c1-14(6-5-7-15(2)25(32)33)18-8-9-19-24-20(13-23(31)27(18,19)4)26(3)16(11-21(24)29)10-17(28)12-22(26)30/h14-24,28-31H,5-13H2,1-4H3,(H,32,33)/t14-,15?,16+,17+,18-,19+,20+,21-,22-,23+,24+,26+,27-/m1/s1
InChIKey
HQMODQLSLMTEGC-ZCPDKQAQSA-N
Compound name
(6R)-2-methyl-6-[(1R,3S,5S,7R,8S,9S,10S,12S,13R,14S,17R)-1,3,7,12-tetrahydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.32944 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.33672 216.5
[M+Na]+ 489.31866 216.7
[M-H]- 465.32216 212.7
[M+NH4]+ 484.36326 230.1
[M+K]+ 505.29260 212.0
[M+H-H2O]+ 449.32670 213.5
[M+HCOO]- 511.32764 212.9
[M+CH3COO]- 525.34329 232.9
[M+Na-2H]- 487.30411 208.1
[M]+ 466.32889 209.1
[M]- 466.32999 209.1
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.