PubChemLite - O,o'-di(4-methylbenzoyl)apomorphine (C33H29NO4)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C(=O)OC2=C(C3=C(C[C@@H]4C5=C(CCN4C)C=CC=C53)C=C2)OC(=O)C6=CC=C(C=C6)C

InChI

InChI=1S/C33H29NO4/c1-20-7-11-23(12-8-20)32(35)37-28-16-15-25-19-27-29-22(17-18-34(27)3)5-4-6-26(29)30(25)31(28)38-33(36)24-13-9-21(2)10-14-24/h4-16,27H,17-19H2,1-3H3/t27-/m1/s1

InChIKey

MPXVMWCGUBXTFN-HHHXNRCGSA-N

Compound name

[(6aR)-6-methyl-11-(4-methylbenzoyl)oxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-methylbenzoate

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]+	504.21694	227.0
[M+Na]+	526.19888	231.4
[M-H]-	502.20238	235.4
[M+NH4]+	521.24348	233.8
[M+K]+	542.17282	225.4
[M+H-H2O]+	486.20692	212.8
[M+HCOO]-	548.20786	237.0
[M+CH3COO]-	562.22351	232.5
[M+Na-2H]-	524.18433	225.9
[M]+	503.20911	227.9
[M]-	503.21021	227.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.21694

227.0

[M+Na]+

526.19888

231.4

[M-H]-

502.20238

235.4

[M+NH4]+

521.24348

233.8

[M+K]+

542.17282

225.4

[M+H-H2O]+

486.20692

212.8

[M+HCOO]-

548.20786

237.0

[M+CH3COO]-

562.22351

232.5

[M+Na-2H]-

524.18433

225.9

[M]+

503.20911

227.9

[M]-

503.21021

227.9

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

O,o'-di(4-methylbenzoyl)apomorphine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe