PubChemLite - Stigmast-5-en-3-yl acetate (C31H52O2)

Structural Information

Molecular Formula

SMILES

CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C)C(C)C

InChI

InChI=1S/C31H52O2/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/h11,20-21,23,25-29H,8-10,12-19H2,1-7H3

InChIKey

PBWOIPCULUXTNY-UHFFFAOYSA-N

Compound name

[17-(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-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]+	457.40401	221.5
[M+Na]+	479.38595	227.2
[M+NH4]+	474.43055	232.1
[M+K]+	495.35989	218.0
[M-H]-	455.38945	223.1
[M+Na-2H]-	477.37140	220.4
[M]+	456.39618	222.8
[M]-	456.39728	222.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.40401

221.5

[M+Na]+

479.38595

227.2

[M+NH4]+

474.43055

232.1

[M+K]+

495.35989

218.0

[M-H]-

455.38945

223.1

[M+Na-2H]-

477.37140

220.4

[M]+

456.39618

222.8

[M]-

456.39728

222.8

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

Stigmast-5-en-3-yl acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe