CID 25202625

4a-hydroxymethyl-5a-cholesta-8,24-dien-3b-ol

Structural Information

Molecular Formula
C28H46O2
SMILES
CC(CCC=C(C)C)C1CCC2[C@@]1(CCC3=C2CCC4[C@@]3(CC[C@@H]([C@H]4CO)O)C)C
InChI
InChI=1S/C28H46O2/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/h7,19,21-24,26,29-30H,6,8-17H2,1-5H3/t19?,21-,22?,23?,24?,26-,27+,28-/m0/s1
InChIKey
ORZKEIGPXNMCHC-GYISYUOESA-N
Compound name
(3S,4R,10S,13R)-4-(hydroxymethyl)-10,13-dimethyl-17-(6-methylhept-5-en-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
4
Annotation Hits

0
References

5
Patents

414.3498 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.35708 211.0
[M+Na]+ 437.33902 212.3
[M-H]- 413.34252 211.1
[M+NH4]+ 432.38362 228.8
[M+K]+ 453.31296 205.0
[M+H-H2O]+ 397.34706 205.0
[M+HCOO]- 459.34800 213.6
[M+CH3COO]- 473.36365 228.0
[M+Na-2H]- 435.32447 204.0
[M]+ 414.34925 203.6
[M]- 414.35035 203.6
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

No patent data available for this compound.