PubChemLite - Chembl1096328 (C37H35ClN6O4)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)/N=C\3/C4=C(C=CC(=C4)Cl)N(C3=O)CN(CC5=CC=CC=C5)CC6=CC=CC=C6

InChI

InChI=1S/C37H35ClN6O4/c1-46-31-17-26(18-32(47-2)34(31)48-3)16-27-20-40-37(42-35(27)39)41-33-29-19-28(38)14-15-30(29)44(36(33)45)23-43(21-24-10-6-4-7-11-24)22-25-12-8-5-9-13-25/h4-15,17-20H,16,21-23H2,1-3H3,(H2,39,40,42)/b41-33-

InChIKey

NNXVXPDHXUMGRF-AZOIZXLMSA-N

Compound name

(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[(dibenzylamino)methyl]indol-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]+	663.24812	262.9
[M+Na]+	685.23006	268.0
[M-H]-	661.23356	277.0
[M+NH4]+	680.27466	261.3
[M+K]+	701.20400	261.1
[M+H-H2O]+	645.23810	246.3
[M+HCOO]-	707.23904	277.5
[M+CH3COO]-	721.25469	267.1
[M+Na-2H]-	683.21551	259.7
[M]+	662.24029	270.6
[M]-	662.24139	270.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

663.24812

262.9

[M+Na]+

685.23006

268.0

[M-H]-

661.23356

277.0

[M+NH4]+

680.27466

261.3

[M+K]+

701.20400

261.1

[M+H-H2O]+

645.23810

246.3

[M+HCOO]-

707.23904

277.5

[M+CH3COO]-

721.25469

267.1

[M+Na-2H]-

683.21551

259.7

[M]+

662.24029

270.6

[M]-

662.24139

270.6

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

Chembl1096328

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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