PubChemLite - Nsc728584 (C34H37N7O4)

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=C6

InChI

InChI=1S/C34H37N7O4/c1-22-10-11-27-26(16-22)30(33(42)41(27)21-39-12-14-40(15-13-39)25-8-6-5-7-9-25)37-34-36-20-24(32(35)38-34)17-23-18-28(43-2)31(45-4)29(19-23)44-3/h5-11,16,18-20H,12-15,17,21H2,1-4H3,(H2,35,36,38)/b37-30-

InChIKey

UWYSCKLTHDXOLV-ONQIKCEGSA-N

Compound name

(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-methyl-1-[(4-phenylpiperazin-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]+	608.29798	253.3
[M+Na]+	630.27992	258.0
[M-H]-	606.28342	263.8
[M+NH4]+	625.32452	250.2
[M+K]+	646.25386	250.1
[M+H-H2O]+	590.28796	236.5
[M+HCOO]-	652.28890	265.1
[M+CH3COO]-	666.30455	256.5
[M+Na-2H]-	628.26537	248.0
[M]+	607.29015	254.1
[M]-	607.29125	254.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

608.29798

253.3

[M+Na]+

630.27992

258.0

[M-H]-

606.28342

263.8

[M+NH4]+

625.32452

250.2

[M+K]+

646.25386

250.1

[M+H-H2O]+

590.28796

236.5

[M+HCOO]-

652.28890

265.1

[M+CH3COO]-

666.30455

256.5

[M+Na-2H]-

628.26537

248.0

[M]+

607.29015

254.1

[M]-

607.29125

254.1

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

Nsc728584

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe