PubChemLite - Enmd-1198 (C20H25NO2)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC=C2)CCC4=CC(=C(C=C34)OC)C(=O)N

InChI

InChI=1S/C20H25NO2/c1-20-8-3-4-17(20)14-6-5-12-10-16(19(21)22)18(23-2)11-15(12)13(14)7-9-20/h3,8,10-11,13-14,17H,4-7,9H2,1-2H3,(H2,21,22)/t13-,14+,17-,20-/m0/s1

InChIKey

YQJWOUQGXATDAE-ACNBBOPNSA-N

Compound name

(8S,9S,13R,14S)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide

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]+	312.19582	174.8
[M+Na]+	334.17776	181.0
[M-H]-	310.18126	179.6
[M+NH4]+	329.22236	195.8
[M+K]+	350.15170	175.7
[M+H-H2O]+	294.18580	168.1
[M+HCOO]-	356.18674	189.6
[M+CH3COO]-	370.20239	184.9
[M+Na-2H]-	332.16321	176.1
[M]+	311.18799	171.3
[M]-	311.18909	171.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

312.19582

174.8

[M+Na]+

334.17776

181.0

[M-H]-

310.18126

179.6

[M+NH4]+

329.22236

195.8

[M+K]+

350.15170

175.7

[M+H-H2O]+

294.18580

168.1

[M+HCOO]-

356.18674

189.6

[M+CH3COO]-

370.20239

184.9

[M+Na-2H]-

332.16321

176.1

[M]+

311.18799

171.3

[M]-

311.18909

171.3

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

Enmd-1198

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe