CID 171118637

5alpha-cholesta-9(11)-en-3beta, 20beta-diol

Structural Information

Molecular Formula
C27H46O2
SMILES
CC(C)CCC[C@@](C)([C@H]1CC[C@@H]2[C@@]1(CC=C3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)O
InChI
InChI=1S/C27H46O2/c1-18(2)7-6-14-27(5,29)24-11-10-22-21-9-8-19-17-20(28)12-15-25(19,3)23(21)13-16-26(22,24)4/h13,18-22,24,28-29H,6-12,14-17H2,1-5H3/t19-,20-,21-,22-,24-,25-,26-,27-/m0/s1
InChIKey
DUSFFQDZSBTFKK-KYBHNSPTSA-N
Compound name
(3S,5S,8S,10S,13S,14S,17S)-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.3498 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.35708 208.4
[M+Na]+ 425.33902 209.6
[M-H]- 401.34252 208.5
[M+NH4]+ 420.38362 226.7
[M+K]+ 441.31296 203.2
[M+H-H2O]+ 385.34706 202.7
[M+HCOO]- 447.34800 210.7
[M+CH3COO]- 461.36365 224.8
[M+Na-2H]- 423.32447 204.9
[M]+ 402.34925 201.4
[M]- 402.35035 201.4
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.