PubChemLite - Delmadinone acetate (C23H27ClO4)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C(C4=CC(=O)C=C[C@]34C)Cl)C)OC(=O)C

InChI

InChI=1S/C23H27ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h5,8,11-12,16-18H,6-7,9-10H2,1-4H3/t16-,17+,18+,21-,22+,23+/m1/s1

InChIKey

CGBCCZZJVKUAMX-DFXBJWIESA-N

Compound name

[(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate

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]+	403.16708	193.2
[M+Na]+	425.14902	202.0
[M-H]-	401.15252	198.5
[M+NH4]+	420.19362	215.9
[M+K]+	441.12296	195.8
[M+H-H2O]+	385.15706	188.4
[M+HCOO]-	447.15800	200.3
[M+CH3COO]-	461.17365	223.2
[M+Na-2H]-	423.13447	193.4
[M]+	402.15925	195.3
[M]-	402.16035	195.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.16708

193.2

[M+Na]+

425.14902

202.0

[M-H]-

401.15252

198.5

[M+NH4]+

420.19362

215.9

[M+K]+

441.12296

195.8

[M+H-H2O]+

385.15706

188.4

[M+HCOO]-

447.15800

200.3

[M+CH3COO]-

461.17365

223.2

[M+Na-2H]-

423.13447

193.4

[M]+

402.15925

195.3

[M]-

402.16035

195.3

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

Delmadinone acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe