PubChemLite - Schembl7738198 (C20H28O2)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC(=O)C=C2[C@]1([C@H]3CC[C@]4([C@H]([C@@H]3CC2)CCC4=O)C)C

InChI

InChI=1S/C20H28O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h11-12,15-17H,4-10H2,1-3H3/t12-,15-,16-,17-,19-,20-/m0/s1

InChIKey

OYGFFDKBBBWEGR-WAYFEFRKSA-N

Compound name

(1S,8R,9S,10R,13S,14S)-1,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

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]+	301.21620	173.5
[M+Na]+	323.19814	180.2
[M-H]-	299.20164	178.3
[M+NH4]+	318.24274	197.6
[M+K]+	339.17208	174.3
[M+H-H2O]+	283.20618	167.3
[M+HCOO]-	345.20712	184.5
[M+CH3COO]-	359.22277	183.6
[M+Na-2H]-	321.18359	173.6
[M]+	300.20837	167.7
[M]-	300.20947	167.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

301.21620

173.5

[M+Na]+

323.19814

180.2

[M-H]-

299.20164

178.3

[M+NH4]+

318.24274

197.6

[M+K]+

339.17208

174.3

[M+H-H2O]+

283.20618

167.3

[M+HCOO]-

345.20712

184.5

[M+CH3COO]-

359.22277

183.6

[M+Na-2H]-

321.18359

173.6

[M]+

300.20837

167.7

[M]-

300.20947

167.7

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

Schembl7738198

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe