CID 5284292

3alpha,12alpha-dihydroxy-5beta-cholest-24-en-26-oic acid

Structural Information

Molecular Formula
C27H44O4
SMILES
C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
InChI
InChI=1S/C27H44O4/c1-16(6-5-7-17(2)25(30)31)21-10-11-22-20-9-8-18-14-19(28)12-13-26(18,3)23(20)15-24(29)27(21,22)4/h7,16,18-24,28-29H,5-6,8-15H2,1-4H3,(H,30,31)/b17-7+/t16-,18-,19-,20+,21-,22+,23+,24+,26+,27-/m1/s1
InChIKey
ICPKBNNULRZCMH-SVJCOMFJSA-N
Compound name
(E,6R)-6-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]-2-methylhept-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.32397 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.33125 211.8
[M+Na]+ 455.31319 211.8
[M-H]- 431.31669 210.2
[M+NH4]+ 450.35779 227.8
[M+K]+ 471.28713 205.8
[M+H-H2O]+ 415.32123 207.2
[M+HCOO]- 477.32217 211.2
[M+CH3COO]- 491.33782 228.1
[M+Na-2H]- 453.29864 203.9
[M]+ 432.32342 202.8
[M]- 432.32452 202.8
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.