CID 25201302

4,4-dimethyl-14a-hydroxymethyl-5a-cholesta-8-en-3b-ol

Structural Information

Molecular Formula
C30H52O2
SMILES
CC(C)CCCC(C)C1CC[C@@]2([C@@]1(CCC3=C2CCC4[C@@]3(CC[C@@H](C4(C)C)O)C)C)CO
InChI
InChI=1S/C30H52O2/c1-20(2)9-8-10-21(3)22-14-18-30(19-31)24-11-12-25-27(4,5)26(32)15-16-28(25,6)23(24)13-17-29(22,30)7/h20-22,25-26,31-32H,8-19H2,1-7H3/t21?,22?,25?,26-,28+,29+,30+/m0/s1
InChIKey
SJPDNXKPBQHPMZ-XQVXCQOBSA-N
Compound name
(3S,10S,13R,14S)-14-(hydroxymethyl)-4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

5
Patents

444.39673 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.404006 216.7
[M+Na]+ 467.385948 219.4
[M-H]- 443.389454 217.0
[M+NH4]+ 462.430553 237.3
[M+K]+ 483.359888 212.6
[M+H-H2O]+ 427.393990 211.1
[M+HCOO]- 489.394931 218.5
[M+CH3COO]- 503.410581 234.4
[M+Na-2H]- 465.371396 211.4
[M]+ 444.39618142 211.9
[M]- 444.39727858 211.9
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.