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

4
Patents

430.38107 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.388346 214.9
[M+Na]+ 453.370288 216.7
[M-H]- 429.373794 215.1
[M+NH4]+ 448.414893 234.1
[M+K]+ 469.344228 210.0
[M+H-H2O]+ 413.378330 209.0
[M+HCOO]- 475.379271 217.0
[M+CH3COO]- 489.394921 231.8
[M+Na-2H]- 451.355736 208.7
[M]+ 430.38052142 209.1
[M]- 430.38161858 209.1
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.