CID 56927975

3alpha,7alpha,24(s)-trihydroxy-5beta-cholestan-27-al

Structural Information

Molecular Formula
C27H46O4
SMILES
C[C@H](CC[C@@H](C(C)C=O)O)[C@H]1CC[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
InChI
InChI=1S/C27H46O4/c1-16(5-8-23(30)17(2)15-28)20-6-7-21-25-22(10-12-27(20,21)4)26(3)11-9-19(29)13-18(26)14-24(25)31/h15-25,29-31H,5-14H2,1-4H3/t16-,17?,18+,19-,20-,21+,22+,23+,24-,25+,26+,27-/m1/s1
InChIKey
GDUNLMLXJUYQIN-MNABXBHASA-N
Compound name
(3S,6R)-6-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-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]-3-hydroxy-2-methylheptanal
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

5
Patents

434.3396 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.34688 212.9
[M+Na]+ 457.32882 212.5
[M-H]- 433.33232 211.2
[M+NH4]+ 452.37342 228.8
[M+K]+ 473.30276 207.1
[M+H-H2O]+ 417.33686 208.2
[M+HCOO]- 479.33780 212.1
[M+CH3COO]- 493.35345 229.4
[M+Na-2H]- 455.31427 205.0
[M]+ 434.33905 204.7
[M]- 434.34015 204.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe