CID 13846000

(25s)-5alpha-cholestan-3beta,4beta,6alpha,7beta,8beta,15alpha,16beta,26-octol

Structural Information

Molecular Formula
C27H48O8
SMILES
C[C@@H](CCC[C@@H](C)[C@H]1[C@H]([C@@H]([C@@H]2[C@@]1(CC[C@H]3[C@]2([C@@H]([C@@H]([C@@H]4[C@@]3(CC[C@@H]([C@@H]4O)O)C)O)O)O)C)O)O)CO
InChI
InChI=1S/C27H48O8/c1-13(12-28)6-5-7-14(2)17-20(31)22(33)23-26(17,4)11-9-16-25(3)10-8-15(29)19(30)18(25)21(32)24(34)27(16,23)35/h13-24,28-35H,5-12H2,1-4H3/t13-,14+,15-,16+,17-,18+,19-,20+,21+,22-,23+,24+,25+,26+,27-/m0/s1
InChIKey
VYOXQPQXOVKJIA-XBHPCWOHSA-N
Compound name
(3S,4R,5R,6R,7R,8S,9R,10S,13R,14S,15R,16R,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,7,8,15,16-heptol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

500.33493 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.34221 222.1
[M+Na]+ 523.32415 223.5
[M-H]- 499.32765 215.1
[M+NH4]+ 518.36875 234.8
[M+K]+ 539.29809 219.4
[M+H-H2O]+ 483.33219 221.2
[M+HCOO]- 545.33313 214.9
[M+CH3COO]- 559.34878 234.8
[M+Na-2H]- 521.30960 215.6
[M]+ 500.33438 215.9
[M]- 500.33548 215.9
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