PubChemLite - Quingestanol (C25H34O2)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@H]3[C@H]4CCC(=CC4=CC[C@H]3[C@@H]1CC[C@]2(C#C)O)OC5CCCC5

InChI

InChI=1S/C25H34O2/c1-3-25(26)15-13-23-22-10-8-17-16-19(27-18-6-4-5-7-18)9-11-20(17)21(22)12-14-24(23,25)2/h1,8,16,18,20-23,26H,4-7,9-15H2,2H3/t20-,21+,22+,23-,24-,25-/m0/s1

InChIKey

PCJFRMOEZQQSAX-AIOSZGMZSA-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-ol

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]+	367.26318	193.4
[M+Na]+	389.24512	201.9
[M+NH4]+	384.28972	202.0
[M+K]+	405.21906	190.4
[M-H]-	365.24862	189.2
[M+Na-2H]-	387.23057	192.8
[M]+	366.25535	192.8
[M]-	366.25645	192.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

367.26318

193.4

[M+Na]+

389.24512

201.9

[M+NH4]+

384.28972

202.0

[M+K]+

405.21906

190.4

[M-H]-

365.24862

189.2

[M+Na-2H]-

387.23057

192.8

[M]+

366.25535

192.8

[M]-

366.25645

192.8

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

Quingestanol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe