PubChemLite - Stigmasterol acetate (C31H50O2)

Structural Information

Molecular Formula

SMILES

CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C)C(C)C

InChI

InChI=1S/C31H50O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h9-11,20-21,23,25-29H,8,12-19H2,1-7H3/b10-9+/t21-,23-,25+,26+,27-,28+,29+,30+,31-/m1/s1

InChIKey

IZEUIYYDWBKERE-ZRODXFKISA-N

Compound name

[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	455.38835	222.2
[M+Na]+	477.37029	221.7
[M-H]-	453.37379	224.1
[M+NH4]+	472.41489	239.2
[M+K]+	493.34423	215.9
[M+H-H2O]+	437.37833	215.5
[M+HCOO]-	499.37927	225.0
[M+CH3COO]-	513.39492	240.3
[M+Na-2H]-	475.35574	212.7
[M]+	454.38052	216.7
[M]-	454.38162	216.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.38835

222.2

[M+Na]+

477.37029

221.7

[M-H]-

453.37379

224.1

[M+NH4]+

472.41489

239.2

[M+K]+

493.34423

215.9

[M+H-H2O]+

437.37833

215.5

[M+HCOO]-

499.37927

225.0

[M+CH3COO]-

513.39492

240.3

[M+Na-2H]-

475.35574

212.7

[M]+

454.38052

216.7

[M]-

454.38162

216.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Stigmasterol acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe