PubChemLite - Chembl2260867 (C28H32ClN7O4)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)CN2C3=C(C=C(C=C3)Cl)/C(=N/C4=NC=C(C(=N4)N)CC5=CC(=C(C(=C5)OC)OC)OC)/C2=O

InChI

InChI=1S/C28H32ClN7O4/c1-34-7-9-35(10-8-34)16-36-21-6-5-19(29)14-20(21)24(27(36)37)32-28-31-15-18(26(30)33-28)11-17-12-22(38-2)25(40-4)23(13-17)39-3/h5-6,12-15H,7-11,16H2,1-4H3,(H2,30,31,33)/b32-24-

InChIKey

LKFDGIBYNQGNON-TZHWMEPESA-N

Compound name

(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[(4-methylpiperazin-1-yl)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]+	566.22774	241.9
[M+Na]+	588.20968	249.2
[M-H]-	564.21318	249.8
[M+NH4]+	583.25428	242.4
[M+K]+	604.18362	241.8
[M+H-H2O]+	548.21772	227.2
[M+HCOO]-	610.21866	250.4
[M+CH3COO]-	624.23431	246.6
[M+Na-2H]-	586.19513	236.7
[M]+	565.21991	246.1
[M]-	565.22101	246.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

566.22774

241.9

[M+Na]+

588.20968

249.2

[M-H]-

564.21318

249.8

[M+NH4]+

583.25428

242.4

[M+K]+

604.18362

241.8

[M+H-H2O]+

548.21772

227.2

[M+HCOO]-

610.21866

250.4

[M+CH3COO]-

624.23431

246.6

[M+Na-2H]-

586.19513

236.7

[M]+

565.21991

246.1

[M]-

565.22101

246.1

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

Chembl2260867

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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