CID 5284296

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

Structural Information

Molecular Formula
C28H48O5
SMILES
C[C@H](CCC(C)C(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(CC[C@H](C4)O)C)O)O)C
InChI
InChI=1S/C28H48O5/c1-15(17(3)26(32)33)6-7-16(2)20-8-9-21-25-22(14-24(31)28(20,21)5)27(4)11-10-19(29)12-18(27)13-23(25)30/h15-25,29-31H,6-14H2,1-5H3,(H,32,33)/t15?,16-,17?,18+,19-,20-,21+,22+,23-,24+,25+,27+,28-/m1/s1
InChIKey
KNFSIJCTWSWAOV-BIZJTFIWSA-N
Compound name
(6R)-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

464.3502 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.35748 218.2
[M+Na]+ 487.33942 217.4
[M-H]- 463.34292 215.2
[M+NH4]+ 482.38402 232.3
[M+K]+ 503.31336 212.9
[M+H-H2O]+ 447.34746 214.8
[M+HCOO]- 509.34840 214.6
[M+CH3COO]- 523.36405 234.9
[M+Na-2H]- 485.32487 208.5
[M]+ 464.34965 210.1
[M]- 464.35075 210.1
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.