PubChemLite - Dimethylcarbamic acid aporphine-10,11-diyl ester (C23H27N3O4)

Structural Information

Molecular Formula

SMILES

CN1CCC2=C3[C@H]1CC4=C(C3=CC=C2)C(=C(C=C4)OC(=O)N(C)C)OC(=O)N(C)C

InChI

InChI=1S/C23H27N3O4/c1-24(2)22(27)29-18-10-9-15-13-17-19-14(11-12-26(17)5)7-6-8-16(19)20(15)21(18)30-23(28)25(3)4/h6-10,17H,11-13H2,1-5H3/t17-/m1/s1

InChIKey

BYPOKQVFBCKTGJ-QGZVFWFLSA-N

Compound name

[(6aR)-11-(dimethylcarbamoyloxy)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] N,N-dimethylcarbamate

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]+	410.20744	197.5
[M+Na]+	432.18938	201.6
[M-H]-	408.19288	203.0
[M+NH4]+	427.23398	210.4
[M+K]+	448.16332	200.8
[M+H-H2O]+	392.19742	187.5
[M+HCOO]-	454.19836	212.4
[M+CH3COO]-	468.21401	239.7
[M+Na-2H]-	430.17483	199.3
[M]+	409.19961	201.8
[M]-	409.20071	201.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

410.20744

197.5

[M+Na]+

432.18938

201.6

[M-H]-

408.19288

203.0

[M+NH4]+

427.23398

210.4

[M+K]+

448.16332

200.8

[M+H-H2O]+

392.19742

187.5

[M+HCOO]-

454.19836

212.4

[M+CH3COO]-

468.21401

239.7

[M+Na-2H]-

430.17483

199.3

[M]+

409.19961

201.8

[M]-

409.20071

201.8

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

Dimethylcarbamic acid aporphine-10,11-diyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe