PubChemLite - 107469-99-8 (C31H27ClN4O4)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)C(=O)NCC2=NC3=CC=CC=C3NC(=C4C=C(C=CC4=N2)Cl)C5=CC=CC=C5

InChI

InChI=1S/C31H27ClN4O4/c1-38-26-15-20(16-27(39-2)30(26)40-3)31(37)33-18-28-34-23-14-13-21(32)17-22(23)29(19-9-5-4-6-10-19)36-25-12-8-7-11-24(25)35-28/h4-17,36H,18H2,1-3H3,(H,33,37)

InChIKey

JZSDCDSEKSZOPA-UHFFFAOYSA-N

Compound name

N-[(2-chloro-13-phenyl-12H-benzo[d][1,3,7]benzotriazonin-6-yl)methyl]-3,4,5-trimethoxybenzamide

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]+	555.17934	227.5
[M+Na]+	577.16128	219.7
[M-H]-	553.16478	223.3
[M+NH4]+	572.20588	223.4
[M+K]+	593.13522	221.1
[M+H-H2O]+	537.16932	214.7
[M+HCOO]-	599.17026	223.5
[M+CH3COO]-	613.18591	223.4
[M+Na-2H]-	575.14673	222.9
[M]+	554.17151	223.2
[M]-	554.17261	223.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.17934

227.5

[M+Na]+

577.16128

219.7

[M-H]-

553.16478

223.3

[M+NH4]+

572.20588

223.4

[M+K]+

593.13522

221.1

[M+H-H2O]+

537.16932

214.7

[M+HCOO]-

599.17026

223.5

[M+CH3COO]-

613.18591

223.4

[M+Na-2H]-

575.14673

222.9

[M]+

554.17151

223.2

[M]-

554.17261

223.2

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

107469-99-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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