PubChemLite - Chembl3415123 (C21H27N3O)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC=C4N5C=NC=N5)C

InChI

InChI=1S/C21H27N3O/c1-20-9-7-15(25)11-14(20)3-4-16-17-5-6-19(24-13-22-12-23-24)21(17,2)10-8-18(16)20/h6,11-13,16-18H,3-5,7-10H2,1-2H3/t16-,17-,18-,20-,21-/m0/s1

InChIKey

OPPZNEHAUJDDQH-OEUJLIAZSA-N

Compound name

(8R,9S,10R,13S,14S)-10,13-dimethyl-17-(1,2,4-triazol-1-yl)-1,2,6,7,8,9,11,12,14,15-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]+	338.22270	185.4
[M+Na]+	360.20464	192.6
[M-H]-	336.20814	189.8
[M+NH4]+	355.24924	204.9
[M+K]+	376.17858	185.9
[M+H-H2O]+	320.21268	174.6
[M+HCOO]-	382.21362	195.8
[M+CH3COO]-	396.22927	194.0
[M+Na-2H]-	358.19009	184.2
[M]+	337.21487	180.2
[M]-	337.21597	180.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

338.22270

185.4

[M+Na]+

360.20464

192.6

[M-H]-

336.20814

189.8

[M+NH4]+

355.24924

204.9

[M+K]+

376.17858

185.9

[M+H-H2O]+

320.21268

174.6

[M+HCOO]-

382.21362

195.8

[M+CH3COO]-

396.22927

194.0

[M+Na-2H]-

358.19009

184.2

[M]+

337.21487

180.2

[M]-

337.21597

180.2

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

Chembl3415123

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe