PubChemLite - Pseudomorphine (C34H36N2O6)

Structural Information

Molecular Formula

SMILES

CN1CCC23C4C1CC5=CC(=C(C(=C52)OC3C(C=C4)O)O)C6=C(C7=C8C(=C6)CC9C1C8(CCN9C)C(O7)C(C=C1)O)O

InChI

InChI=1S/C34H36N2O6/c1-35-9-7-33-19-3-5-23(37)31(33)41-29-25(33)15(13-21(19)35)11-17(27(29)39)18-12-16-14-22-20-4-6-24(38)32-34(20,8-10-36(22)2)26(16)30(42-32)28(18)40/h3-6,11-12,19-24,31-32,37-40H,7-10,13-14H2,1-2H3

InChIKey

FOJYFDFNGPRXDR-UHFFFAOYSA-N

Compound name

10-(7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-10-yl)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol

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]+	569.26458	235.2
[M+Na]+	591.24652	246.6
[M+NH4]+	586.29112	246.3
[M+K]+	607.22046	239.7
[M-H]-	567.25002	240.8
[M+Na-2H]-	589.23197	229.2
[M]+	568.25675	238.9
[M]-	568.25785	238.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.26458

235.2

[M+Na]+

591.24652

246.6

[M+NH4]+

586.29112

246.3

[M+K]+

607.22046

239.7

[M-H]-

567.25002

240.8

[M+Na-2H]-

589.23197

229.2

[M]+

568.25675

238.9

[M]-

568.25785

238.9

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

Pseudomorphine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe