CID 52931544

3alpha,7alpha,16alpha,24r-tetrahydroxy-5beta-cholestan-26-oic acid

Structural Information

Molecular Formula
C27H46O6
SMILES
C[C@H](CC[C@H](C(C)C(=O)O)O)[C@H]1[C@@H](C[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)O
InChI
InChI=1S/C27H46O6/c1-14(5-6-20(29)15(2)25(32)33)24-22(31)13-19-23-18(8-10-27(19,24)4)26(3)9-7-17(28)11-16(26)12-21(23)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
DTKOZFZSAFBIMC-KSAFFHOBSA-N
Compound name
(3R,6R)-3-hydroxy-2-methyl-6-[(3R,5S,7R,8R,9S,10S,13S,14S,16R,17R)-3,7,16-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]heptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.32944 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.33672 216.5
[M+Na]+ 489.31866 215.6
[M-H]- 465.32216 212.3
[M+NH4]+ 484.36326 229.7
[M+K]+ 505.29260 211.5
[M+H-H2O]+ 449.32670 213.6
[M+HCOO]- 511.32764 212.0
[M+CH3COO]- 525.34329 232.5
[M+Na-2H]- 487.30411 207.6
[M]+ 466.32889 208.1
[M]- 466.32999 208.1
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.