CID 5284295

3alpha,7alpha,12alpha,24-tetrahydroxy-24-methyl-5beta-cholestan-26-oic acid

Structural Information

Molecular Formula
C28H48O6
SMILES
C[C@H](CCC(C)(C(C)C(=O)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/C28H48O6/c1-15(8-11-27(4,34)16(2)25(32)33)19-6-7-20-24-21(14-23(31)28(19,20)5)26(3)10-9-18(29)12-17(26)13-22(24)30/h15-24,29-31,34H,6-14H2,1-5H3,(H,32,33)/t15-,16?,17+,18-,19-,20+,21+,22-,23+,24+,26+,27?,28-/m1/s1
InChIKey
PEVHLEZBURCOSE-DGLLXQCUSA-N
Compound name
(6R)-3-hydroxy-2,3-dimethyl-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]heptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

480.3451 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.35238 220.1
[M+Na]+ 503.33432 219.2
[M-H]- 479.33782 215.8
[M+NH4]+ 498.37892 232.9
[M+K]+ 519.30826 215.3
[M+H-H2O]+ 463.34236 217.8
[M+HCOO]- 525.34330 214.7
[M+CH3COO]- 539.35895 234.9
[M+Na-2H]- 501.31977 213.6
[M]+ 480.34455 212.3
[M]- 480.34565 212.3
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.