PubChemLite - Tridecanonchelerythrine (C34H43NO5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCC(=O)CC1C2=C(C=CC(=C2OC)OC)C3=C(N1C)C4=CC5=C(C=C4C=C3)OCO5

InChI

InChI=1S/C34H43NO5/c1-5-6-7-8-9-10-11-12-13-14-24(36)20-28-32-25(17-18-29(37-3)34(32)38-4)26-16-15-23-19-30-31(40-22-39-30)21-27(23)33(26)35(28)2/h15-19,21,28H,5-14,20,22H2,1-4H3

InChIKey

ULAQTLKOKMNMPJ-UHFFFAOYSA-N

Compound name

1-(1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)tridecan-2-one

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]+	546.32143	244.7
[M+Na]+	568.30337	249.0
[M-H]-	544.30687	249.6
[M+NH4]+	563.34797	251.3
[M+K]+	584.27731	244.8
[M+H-H2O]+	528.31141	233.8
[M+HCOO]-	590.31235	253.1
[M+CH3COO]-	604.32800	257.9
[M+Na-2H]-	566.28882	240.9
[M]+	545.31360	254.7
[M]-	545.31470	254.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.32143

244.7

[M+Na]+

568.30337

249.0

[M-H]-

544.30687

249.6

[M+NH4]+

563.34797

251.3

[M+K]+

584.27731

244.8

[M+H-H2O]+

528.31141

233.8

[M+HCOO]-

590.31235

253.1

[M+CH3COO]-

604.32800

257.9

[M+Na-2H]-

566.28882

240.9

[M]+

545.31360

254.7

[M]-

545.31470

254.7

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

Tridecanonchelerythrine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe