PubChemLite - Zanthocapensine (C30H27NO6)

Structural Information

Molecular Formula

SMILES

CN1C(C2=C(C=CC(=C2OC)OC)C3=C1C4=CC5=C(C=C4C=C3)OCO5)/C=C/C6=CC(=C(C=C6)O)OC

InChI

InChI=1S/C30H27NO6/c1-31-22(10-5-17-6-11-23(32)25(13-17)34-3)28-19(9-12-24(33-2)30(28)35-4)20-8-7-18-14-26-27(37-16-36-26)15-21(18)29(20)31/h5-15,22,32H,16H2,1-4H3/b10-5+

InChIKey

ZIYIJVVDMMSTPS-BJMVGYQFSA-N

Compound name

4-[(E)-2-(1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)ethenyl]-2-methoxyphenol

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]+	498.19112	223.7
[M+Na]+	520.17306	232.5
[M-H]-	496.17656	232.9
[M+NH4]+	515.21766	231.7
[M+K]+	536.14700	229.0
[M+H-H2O]+	480.18110	212.9
[M+HCOO]-	542.18204	234.5
[M+CH3COO]-	556.19769	231.5
[M+Na-2H]-	518.15851	223.6
[M]+	497.18329	231.2
[M]-	497.18439	231.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.19112

223.7

[M+Na]+

520.17306

232.5

[M-H]-

496.17656

232.9

[M+NH4]+

515.21766

231.7

[M+K]+

536.14700

229.0

[M+H-H2O]+

480.18110

212.9

[M+HCOO]-

542.18204

234.5

[M+CH3COO]-

556.19769

231.5

[M+Na-2H]-

518.15851

223.6

[M]+

497.18329

231.2

[M]-

497.18439

231.2

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

Zanthocapensine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe