CID 171118774

12alpha-hydroxy sitosterol

Structural Information

Molecular Formula
C29H50O2
SMILES
CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)O)C)C(C)C
InChI
InChI=1S/C29H50O2/c1-7-20(18(2)3)9-8-19(4)24-12-13-25-23-11-10-21-16-22(30)14-15-28(21,5)26(23)17-27(31)29(24,25)6/h10,18-20,22-27,30-31H,7-9,11-17H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28+,29-/m1/s1
InChIKey
IXBBLFXYJJQHCR-OEQCUGFGSA-N
Compound name
(3S,8R,9S,10R,12S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.38107 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.38835 216.0
[M+Na]+ 453.37029 216.2
[M-H]- 429.37379 215.8
[M+NH4]+ 448.41489 233.1
[M+K]+ 469.34423 210.0
[M+H-H2O]+ 413.37833 210.3
[M+HCOO]- 475.37927 217.1
[M+CH3COO]- 489.39492 233.1
[M+Na-2H]- 451.35574 207.4
[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

No patent data available for this compound.