CID 5284281

3alpha,6alpha,7alpha,12alpha-tetrahydroxy-5beta-cholest-24-en-26-oic acid

Structural Information

Molecular Formula
C27H44O6
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]2[C@@H]([C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)O)C
InChI
InChI=1S/C27H44O6/c1-14(6-5-7-15(2)25(32)33)17-8-9-18-22-19(13-21(29)27(17,18)4)26(3)11-10-16(28)12-20(26)23(30)24(22)31/h7,14,16-24,28-31H,5-6,8-13H2,1-4H3,(H,32,33)/b15-7+/t14-,16-,17-,18+,19+,20+,21+,22+,23-,24+,26-,27-/m1/s1
InChIKey
IMILIYBIDYZFPA-VJEQXENESA-N
Compound name
(E,6R)-2-methyl-6-[(3R,5R,6R,7S,8R,9S,10R,12S,13R,14S,17R)-3,6,7,12-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]hept-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.31378 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.32106 215.5
[M+Na]+ 487.30300 216.0
[M-H]- 463.30650 211.7
[M+NH4]+ 482.34760 229.2
[M+K]+ 503.27694 210.8
[M+H-H2O]+ 447.31104 212.6
[M+HCOO]- 509.31198 212.1
[M+CH3COO]- 523.32763 231.8
[M+Na-2H]- 485.28845 207.1
[M]+ 464.31323 207.3
[M]- 464.31433 207.3
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.