PubChemLite - Ns00117820 (C21H24O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H24O2/c1-4-21(23)10-9-18-17-7-5-14-11-15(22)6-8-16(14)19(17)13(2)12-20(18,21)3/h1,9-11,16-19,23H,2,5-8,12H2,3H3/t16-,17+,18+,19-,20+,21+/m1/s1

InChIKey

YJSTYQGZKJHXLN-SSFAQJFESA-N

Compound name

(8R,9S,10S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-11-methylidene-2,6,7,8,9,10,12,14-octahydro-1H-cyclopenta[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]+	309.18492	179.8
[M+Na]+	331.16686	192.0
[M-H]-	307.17036	182.7
[M+NH4]+	326.21146	200.9
[M+K]+	347.14080	177.6
[M+H-H2O]+	291.17490	169.0
[M+HCOO]-	353.17584	186.6
[M+CH3COO]-	367.19149	188.4
[M+Na-2H]-	329.15231	179.5
[M]+	308.17709	169.3
[M]-	308.17819	169.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

309.18492

179.8

[M+Na]+

331.16686

192.0

[M-H]-

307.17036

182.7

[M+NH4]+

326.21146

200.9

[M+K]+

347.14080

177.6

[M+H-H2O]+

291.17490

169.0

[M+HCOO]-

353.17584

186.6

[M+CH3COO]-

367.19149

188.4

[M+Na-2H]-

329.15231

179.5

[M]+

308.17709

169.3

[M]-

308.17819

169.3

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

Ns00117820

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe