PubChemLite - Chembl1094090 (C29H33ClN6O4)

Structural Information

Molecular Formula

SMILES

CC1CCCCN1CN2C3=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/C29H33ClN6O4/c1-17-7-5-6-10-35(17)16-36-22-9-8-20(30)14-21(22)25(28(36)37)33-29-32-15-19(27(31)34-29)11-18-12-23(38-2)26(40-4)24(13-18)39-3/h8-9,12-15,17H,5-7,10-11,16H2,1-4H3,(H2,31,32,34)/b33-25-

InChIKey

QXCRQBPTPUPMSN-IVQJCJPDSA-N

Compound name

(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[(2-methylpiperidin-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]+	565.23244	242.3
[M+Na]+	587.21438	249.3
[M-H]-	563.21788	251.4
[M+NH4]+	582.25898	244.3
[M+K]+	603.18832	242.1
[M+H-H2O]+	547.22242	228.2
[M+HCOO]-	609.22336	251.9
[M+CH3COO]-	623.23901	247.4
[M+Na-2H]-	585.19983	236.6
[M]+	564.22461	246.6
[M]-	564.22571	246.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.23244

242.3

[M+Na]+

587.21438

249.3

[M-H]-

563.21788

251.4

[M+NH4]+

582.25898

244.3

[M+K]+

603.18832

242.1

[M+H-H2O]+

547.22242

228.2

[M+HCOO]-

609.22336

251.9

[M+CH3COO]-

623.23901

247.4

[M+Na-2H]-

585.19983

236.6

[M]+

564.22461

246.6

[M]-

564.22571

246.6

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

Chembl1094090

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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