CID 25203709

4a-hydroxymethyl-4b-methyl-5a-cholesta-8-en-3b-ol

Structural Information

Molecular Formula
C29H50O2
SMILES
CC(C)CCCC(C)C1CCC2[C@@]1(CCC3=C2CCC4[C@@]3(CC[C@@H]([C@@]4(C)CO)O)C)C
InChI
InChI=1S/C29H50O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h19-20,22-23,25-26,30-31H,7-18H2,1-6H3/t20?,22?,23?,25?,26-,27+,28+,29-/m0/s1
InChIKey
UVSRXDFMOZKKGE-AEWFMJFUSA-N
Compound name
(3S,4R,10S,13R)-4-(hydroxymethyl)-4,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2
Patents

430.38107 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.38835 213.2
[M+Na]+ 453.37029 219.4
[M+NH4]+ 448.41489 225.3
[M+K]+ 469.34423 208.3
[M-H]- 429.37379 214.6
[M+Na-2H]- 451.35574 213.5
[M]+ 430.38052 214.8
[M]- 430.38162 214.8
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.