PubChemLite - Dicyclopropanoyl apomorphine (C25H25NO4)

Structural Information

Molecular Formula

SMILES

CN1CCC2=C3[C@H]1CC4=C(C3=CC=C2)C(=C(C=C4)OC(=O)C5CC5)OC(=O)C6CC6

InChI

InChI=1S/C25H25NO4/c1-26-12-11-14-3-2-4-18-21(14)19(26)13-17-9-10-20(29-24(27)15-5-6-15)23(22(17)18)30-25(28)16-7-8-16/h2-4,9-10,15-16,19H,5-8,11-13H2,1H3/t19-/m1/s1

InChIKey

TUSJRWZBXFSLAA-LJQANCHMSA-N

Compound name

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

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]+	404.18562	201.8
[M+Na]+	426.16756	207.2
[M-H]-	402.17106	209.1
[M+NH4]+	421.21216	203.4
[M+K]+	442.14150	202.5
[M+H-H2O]+	386.17560	193.4
[M+HCOO]-	448.17654	211.3
[M+CH3COO]-	462.19219	207.0
[M+Na-2H]-	424.15301	200.4
[M]+	403.17779	205.9
[M]-	403.17889	205.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.18562

201.8

[M+Na]+

426.16756

207.2

[M-H]-

402.17106

209.1

[M+NH4]+

421.21216

203.4

[M+K]+

442.14150

202.5

[M+H-H2O]+

386.17560

193.4

[M+HCOO]-

448.17654

211.3

[M+CH3COO]-

462.19219

207.0

[M+Na-2H]-

424.15301

200.4

[M]+

403.17779

205.9

[M]-

403.17889

205.9

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

Dicyclopropanoyl apomorphine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe