CID 5459806

4beta-hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol

Structural Information

Molecular Formula
C29H50O2
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[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/h10,19-20,22-26,30-31H,7-9,11-18H2,1-6H3/t20-,22-,23+,24+,25-,26+,27-,28-,29-/m1/s1
InChIKey
DWEXIFLNCXYYAA-QQHSWTODSA-N
Compound name
(3S,4S,5R,9R,10R,13R,14R,17R)-4-(hydroxymethyl)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

3
Patents

430.38107 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.38835 214.9
[M+Na]+ 453.37029 216.7
[M-H]- 429.37379 215.1
[M+NH4]+ 448.41489 234.1
[M+K]+ 469.34423 210.0
[M+H-H2O]+ 413.37833 209.0
[M+HCOO]- 475.37927 217.0
[M+CH3COO]- 489.39492 231.8
[M+Na-2H]- 451.35574 208.7
[M]+ 430.38052 209.1
[M]- 430.38162 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

patents stripe