PubChemLite - Nsc728585 (C33H36N8O4)

Structural Information

Molecular Formula

SMILES

CC1=CC\2=C(C=C1)N(C(=O)/C2=N\C3=NC=C(C(=N3)N)CC4=CC(=C(C(=C4)OC)OC)OC)CN5CCN(CC5)C6=CC=CC=N6

InChI

InChI=1S/C33H36N8O4/c1-21-8-9-25-24(15-21)29(32(42)41(25)20-39-11-13-40(14-12-39)28-7-5-6-10-35-28)37-33-36-19-23(31(34)38-33)16-22-17-26(43-2)30(45-4)27(18-22)44-3/h5-10,15,17-19H,11-14,16,20H2,1-4H3,(H2,34,36,38)/b37-29-

InChIKey

JKRUHFCRTUMZBI-GPFIVKHLSA-N

Compound name

(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-methyl-1-[(4-pyridin-2-ylpiperazin-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]+	609.29323	253.0
[M+Na]+	631.27517	258.1
[M-H]-	607.27867	262.5
[M+NH4]+	626.31977	248.5
[M+K]+	647.24911	249.8
[M+H-H2O]+	591.28321	235.9
[M+HCOO]-	653.28415	263.7
[M+CH3COO]-	667.29980	255.8
[M+Na-2H]-	629.26062	248.3
[M]+	608.28540	253.9
[M]-	608.28650	253.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

609.29323

253.0

[M+Na]+

631.27517

258.1

[M-H]-

607.27867

262.5

[M+NH4]+

626.31977

248.5

[M+K]+

647.24911

249.8

[M+H-H2O]+

591.28321

235.9

[M+HCOO]-

653.28415

263.7

[M+CH3COO]-

667.29980

255.8

[M+Na-2H]-

629.26062

248.3

[M]+

608.28540

253.9

[M]-

608.28650

253.9

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

Nsc728585

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe