CID 171118641

4alpha-methyl-5alpha-cholest-22e-en-3beta,8beta-diol

Structural Information

Molecular Formula
C29H50O2
SMILES
C[C@H]1[C@@H]2CC[C@]3([C@@H]4CC[C@@H]([C@]4(CC[C@@H]3[C@]2(CC[C@@H]1O)C)C)[C@H](C)/C=C/[C@H](C)C(C)C)O
InChI
InChI=1S/C29H50O2/c1-18(2)19(3)8-9-20(4)22-10-11-25-27(22,6)16-14-26-28(7)15-13-24(30)21(5)23(28)12-17-29(25,26)31/h8-9,18-26,30-31H,10-17H2,1-7H3/b9-8+/t19-,20+,21-,22+,23-,24-,25+,26+,27+,28-,29+/m0/s1
InChIKey
HFFKALPFKFKTNP-KZFGKNHUSA-N
Compound name
(3S,4S,5S,8R,9R,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-4,10,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,8-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.38107 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.38835 214.4
[M+Na]+ 453.37029 215.3
[M-H]- 429.37379 214.1
[M+NH4]+ 448.41489 233.4
[M+K]+ 469.34423 208.8
[M+H-H2O]+ 413.37833 209.4
[M+HCOO]- 475.37927 214.2
[M+CH3COO]- 489.39492 231.9
[M+Na-2H]- 451.35574 206.3
[M]+ 430.38052 205.8
[M]- 430.38162 205.8
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.