CID 25201885

4alpha-hydroxymethyl-5alpha-cholesta-8-en-3beta-ol

Structural Information

Molecular Formula
C28H48O2
SMILES
CC(C)CCCC(C)C1CCC2[C@@]1(CCC3=C2CCC4[C@@]3(CC[C@@H]([C@H]4CO)O)C)C
InChI
InChI=1S/C28H48O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h18-19,21-24,26,29-30H,6-17H2,1-5H3/t19?,21-,22?,23?,24?,26-,27+,28-/m0/s1
InChIKey
UPEGTKGKNWDIAN-GYISYUOESA-N
Compound name
(3S,4R,10S,13R)-4-(hydroxymethyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

5
Patents

416.36542 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.372696 212.1
[M+Na]+ 439.354638 213.0
[M-H]- 415.358144 212.2
[M+NH4]+ 434.399243 229.9
[M+K]+ 455.328578 206.4
[M+H-H2O]+ 399.362680 206.0
[M+HCOO]- 461.363621 214.6
[M+CH3COO]- 475.379271 229.3
[M+Na-2H]- 437.340086 205.0
[M]+ 416.36487142 205.5
[M]- 416.36596858 205.5
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.