PubChemLite - 18035-93-3 (C26H24ClN3O5)

Structural Information

Molecular Formula

SMILES

CN=C1C(N=C(C2=C(N1)C=CC(=C2)Cl)C3=CC=CC=C3)OC(=O)C4=CC(=C(C(=C4)OC)OC)OC

InChI

InChI=1S/C26H24ClN3O5/c1-28-24-25(35-26(31)16-12-20(32-2)23(34-4)21(13-16)33-3)30-22(15-8-6-5-7-9-15)18-14-17(27)10-11-19(18)29-24/h5-14,25H,1-4H3,(H,28,29)

InChIKey

SWMWJOLPVCXUHB-UHFFFAOYSA-N

Compound name

(7-chloro-2-methylimino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl) 3,4,5-trimethoxybenzoate

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]+	494.14772	219.2
[M+Na]+	516.12966	227.4
[M-H]-	492.13316	228.4
[M+NH4]+	511.17426	225.1
[M+K]+	532.10360	227.9
[M+H-H2O]+	476.13770	207.8
[M+HCOO]-	538.13864	232.8
[M+CH3COO]-	552.15429	240.7
[M+Na-2H]-	514.11511	219.5
[M]+	493.13989	223.8
[M]-	493.14099	223.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.14772

219.2

[M+Na]+

516.12966

227.4

[M-H]-

492.13316

228.4

[M+NH4]+

511.17426

225.1

[M+K]+

532.10360

227.9

[M+H-H2O]+

476.13770

207.8

[M+HCOO]-

538.13864

232.8

[M+CH3COO]-

552.15429

240.7

[M+Na-2H]-

514.11511

219.5

[M]+

493.13989

223.8

[M]-

493.14099

223.8

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

18035-93-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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