CID 171119071

4alpha,14alpha,23s-trimethyl-sitosterol

Structural Information

Molecular Formula
C32H56O
SMILES
CC[C@H]([C@@H](C)C[C@@H](C)[C@H]1CC[C@@]2([C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H]([C@H]4C)O)C)C)C)C(C)C
InChI
InChI=1S/C32H56O/c1-10-24(20(2)3)21(4)19-22(5)25-13-17-32(9)28-12-11-26-23(6)29(33)15-16-30(26,7)27(28)14-18-31(25,32)8/h11,20-25,27-29,33H,10,12-19H2,1-9H3/t21-,22+,23-,24-,25+,27-,28+,29-,30-,31+,32-/m0/s1
InChIKey
ZYVAMJVJKUACRH-LPJIZJEVSA-N
Compound name
(3S,4S,8R,9S,10R,13R,14S,17R)-17-[(2R,4S,5S)-5-ethyl-4,6-dimethylheptan-2-yl]-4,10,13,14-tetramethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.4331 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.44038 222.5
[M+Na]+ 479.42232 222.8
[M-H]- 455.42582 223.3
[M+NH4]+ 474.46692 241.2
[M+K]+ 495.39626 216.8
[M+H-H2O]+ 439.43036 216.7
[M+HCOO]- 501.43130 222.8
[M+CH3COO]- 515.44695 242.4
[M+Na-2H]- 477.40777 212.7
[M]+ 456.43255 216.6
[M]- 456.43365 216.6
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.