PubChemLite - Bargustanine (C29H34N2O7)

Structural Information

Molecular Formula

SMILES

CN1CCC2=CC(=C(C=C2C1)OC3=C4C(N(CCC4=CC(=C3O)OC)C)C(C5=CC(=C(C=C5)O)O)O)OC

InChI

InChI=1S/C29H34N2O7/c1-30-9-7-16-12-22(36-3)23(14-19(16)15-30)38-29-25-17(13-24(37-4)28(29)35)8-10-31(2)26(25)27(34)18-5-6-20(32)21(33)11-18/h5-6,11-14,26-27,32-35H,7-10,15H2,1-4H3

InChIKey

AYINLWLMPMZNKE-UHFFFAOYSA-N

Compound name

4-[hydroxy-[7-hydroxy-6-methoxy-8-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzene-1,2-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]+	523.24388	229.1
[M+Na]+	545.22582	233.2
[M-H]-	521.22932	232.2
[M+NH4]+	540.27042	231.1
[M+K]+	561.19976	229.2
[M+H-H2O]+	505.23386	217.2
[M+HCOO]-	567.23480	233.5
[M+CH3COO]-	581.25045	245.5
[M+Na-2H]-	543.21127	224.9
[M]+	522.23605	229.3
[M]-	522.23715	229.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.24388

229.1

[M+Na]+

545.22582

233.2

[M-H]-

521.22932

232.2

[M+NH4]+

540.27042

231.1

[M+K]+

561.19976

229.2

[M+H-H2O]+

505.23386

217.2

[M+HCOO]-

567.23480

233.5

[M+CH3COO]-

581.25045

245.5

[M+Na-2H]-

543.21127

224.9

[M]+

522.23605

229.3

[M]-

522.23715

229.3

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

Bargustanine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe