PubChemLite - Quingestanol acetate (C27H36O3)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@H]3CCC(=C4)OC5CCCC5)C)C#C

InChI

InChI=1S/C27H36O3/c1-4-27(30-18(2)28)16-14-25-24-11-9-19-17-21(29-20-7-5-6-8-20)10-12-22(19)23(24)13-15-26(25,27)3/h1,9,17,20,22-25H,5-8,10-16H2,2-3H3/t22-,23+,24+,25-,26-,27-/m0/s1

InChIKey

FLGJKPPXEKYCBY-AKCFYGDASA-N

Compound name

[(8R,9S,10R,13S,14S,17R)-3-cyclopentyloxy-17-ethynyl-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-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]+	409.27373	207.3
[M+Na]+	431.25567	215.7
[M-H]-	407.25917	212.1
[M+NH4]+	426.30027	225.8
[M+K]+	447.22961	200.8
[M+H-H2O]+	391.26371	194.8
[M+HCOO]-	453.26465	211.9
[M+CH3COO]-	467.28030	213.2
[M+Na-2H]-	429.24112	201.3
[M]+	408.26590	196.7
[M]-	408.26700	196.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.27373

207.3

[M+Na]+

431.25567

215.7

[M-H]-

407.25917

212.1

[M+NH4]+

426.30027

225.8

[M+K]+

447.22961

200.8

[M+H-H2O]+

391.26371

194.8

[M+HCOO]-

453.26465

211.9

[M+CH3COO]-

467.28030

213.2

[M+Na-2H]-

429.24112

201.3

[M]+

408.26590

196.7

[M]-

408.26700

196.7

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

Quingestanol acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe