PubChemLite - 2787-02-2 (C22H28O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)/C(=C\O)/C[C@]34C

InChI

InChI=1S/C22H28O3/c1-4-22(25)10-8-18-16-6-5-15-11-19(24)14(13-23)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,23,25H,5-10,12H2,2-3H3/b14-13-/t16-,17+,18+,20+,21+,22+/m1/s1

InChIKey

FYEOMZSZJFOTGQ-GXWGVVPNSA-N

Compound name

(2Z,8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-2-(hydroxymethylidene)-10,13-dimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

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]+	341.21114	188.4
[M+Na]+	363.19308	200.2
[M-H]-	339.19658	190.0
[M+NH4]+	358.23768	209.5
[M+K]+	379.16702	185.3
[M+H-H2O]+	323.20112	178.3
[M+HCOO]-	385.20206	192.4
[M+CH3COO]-	399.21771	195.8
[M+Na-2H]-	361.17853	187.8
[M]+	340.20331	177.3
[M]-	340.20441	177.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

341.21114

188.4

[M+Na]+

363.19308

200.2

[M-H]-

339.19658

190.0

[M+NH4]+

358.23768

209.5

[M+K]+

379.16702

185.3

[M+H-H2O]+

323.20112

178.3

[M+HCOO]-

385.20206

192.4

[M+CH3COO]-

399.21771

195.8

[M+Na-2H]-

361.17853

187.8

[M]+

340.20331

177.3

[M]-

340.20441

177.3

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

2787-02-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe