PubChemLite - Chebi:157755 (C19H26O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC[C@@H]4[C@@]3(C(=O)CC(=O)C4)C

InChI

InChI=1S/C19H26O3/c1-18-8-7-15-13(14(18)5-6-16(18)21)4-3-11-9-12(20)10-17(22)19(11,15)2/h11,13-15H,3-10H2,1-2H3/t11-,13-,14-,15-,18-,19-/m0/s1

InChIKey

AWZFYBOODPIYEC-HYCFJWNYSA-N

Compound name

(5S,8S,9S,10S,13S,14S)-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-1,3,17-trione

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]+	303.19548	172.1
[M+Na]+	325.17742	178.3
[M-H]-	301.18092	176.5
[M+NH4]+	320.22202	195.8
[M+K]+	341.15136	172.8
[M+H-H2O]+	285.18546	166.2
[M+HCOO]-	347.18640	182.3
[M+CH3COO]-	361.20205	181.9
[M+Na-2H]-	323.16287	172.1
[M]+	302.18765	165.4
[M]-	302.18875	165.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

303.19548

172.1

[M+Na]+

325.17742

178.3

[M-H]-

301.18092

176.5

[M+NH4]+

320.22202

195.8

[M+K]+

341.15136

172.8

[M+H-H2O]+

285.18546

166.2

[M+HCOO]-

347.18640

182.3

[M+CH3COO]-

361.20205

181.9

[M+Na-2H]-

323.16287

172.1

[M]+

302.18765

165.4

[M]-

302.18875

165.4

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

Chebi:157755

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe