PubChemLite - Morphine, dipropionate (C23H27NO5)

Structural Information

Molecular Formula

SMILES

CCC(=O)O[C@H]1C=C[C@H]2[C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)OC(=O)CC)CCN3C

InChI

InChI=1S/C23H27NO5/c1-4-18(25)27-16-8-6-13-12-15-14-7-9-17(28-19(26)5-2)22-23(14,10-11-24(15)3)20(13)21(16)29-22/h6-9,14-15,17,22H,4-5,10-12H2,1-3H3/t14-,15+,17-,22-,23-/m0/s1

InChIKey

MTPLCRHXXMCRGG-KARMISDFSA-N

Compound name

[(4R,4aR,7S,7aR,12bS)-3-methyl-9-propanoyloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] propanoate

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]+	398.19621	194.4
[M+Na]+	420.17815	199.0
[M-H]-	396.18165	198.0
[M+NH4]+	415.22275	210.3
[M+K]+	436.15209	196.6
[M+H-H2O]+	380.18619	185.6
[M+HCOO]-	442.18713	202.3
[M+CH3COO]-	456.20278	202.4
[M+Na-2H]-	418.16360	194.9
[M]+	397.18838	198.2
[M]-	397.18948	198.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

398.19621

194.4

[M+Na]+

420.17815

199.0

[M-H]-

396.18165

198.0

[M+NH4]+

415.22275

210.3

[M+K]+

436.15209

196.6

[M+H-H2O]+

380.18619

185.6

[M+HCOO]-

442.18713

202.3

[M+CH3COO]-

456.20278

202.4

[M+Na-2H]-

418.16360

194.9

[M]+

397.18838

198.2

[M]-

397.18948

198.2

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

Morphine, dipropionate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe