PubChemLite - Diisobutyrylapomorphine (C25H29NO4)

Structural Information

Molecular Formula

SMILES

CC(C)C(=O)OC1=C(C2=C(C[C@@H]3C4=C(CCN3C)C=CC=C42)C=C1)OC(=O)C(C)C

InChI

InChI=1S/C25H29NO4/c1-14(2)24(27)29-20-10-9-17-13-19-21-16(11-12-26(19)5)7-6-8-18(21)22(17)23(20)30-25(28)15(3)4/h6-10,14-15,19H,11-13H2,1-5H3/t19-/m1/s1

InChIKey

VNUZLUGZUNVCTB-LJQANCHMSA-N

Compound name

[(6aR)-6-methyl-11-(2-methylpropanoyloxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 2-methylpropanoate

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]+	408.21694	197.4
[M+Na]+	430.19888	209.5
[M+NH4]+	425.24348	204.5
[M+K]+	446.17282	203.1
[M-H]-	406.20238	199.0
[M+Na-2H]-	428.18433	198.4
[M]+	407.20911	199.5
[M]-	407.21021	199.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

408.21694

197.4

[M+Na]+

430.19888

209.5

[M+NH4]+

425.24348

204.5

[M+K]+

446.17282

203.1

[M-H]-

406.20238

199.0

[M+Na-2H]-

428.18433

198.4

[M]+

407.20911

199.5

[M]-

407.21021

199.5

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

Diisobutyrylapomorphine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe