CID 171119133

7beta-ethyl-sitosterol

Structural Information

Molecular Formula
C31H54O
SMILES
CC[C@H]1C=C2C[C@H](CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@@H]([C@]4(CC3)C)[C@H](C)CC[C@@H](CC)C(C)C)C)O
InChI
InChI=1S/C31H54O/c1-8-22(20(3)4)11-10-21(5)26-12-13-27-29-23(9-2)18-24-19-25(32)14-16-30(24,6)28(29)15-17-31(26,27)7/h18,20-23,25-29,32H,8-17,19H2,1-7H3/t21-,22-,23+,25+,26-,27+,28+,29+,30+,31-/m1/s1
InChIKey
WQEZXGIQBAKQSL-CPPZHUNYSA-N
Compound name
(3S,7R,8S,9S,10R,13R,14S,17R)-7-ethyl-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]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.41748 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.42476 221.4
[M+Na]+ 465.40670 221.1
[M-H]- 441.41020 222.1
[M+NH4]+ 460.45130 238.6
[M+K]+ 481.38064 214.5
[M+H-H2O]+ 425.41474 214.8
[M+HCOO]- 487.41568 223.0
[M+CH3COO]- 501.43133 239.0
[M+Na-2H]- 463.39215 211.6
[M]+ 442.41693 215.2
[M]- 442.41803 215.2
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.