PubChemLite - Nsc728581 (C35H39N7O5)

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)OC

InChI

InChI=1S/C35H39N7O5/c1-22-9-10-28-27(15-22)31(34(43)42(28)21-40-11-13-41(14-12-40)25-7-6-8-26(19-25)44-2)38-35-37-20-24(33(36)39-35)16-23-17-29(45-3)32(47-5)30(18-23)46-4/h6-10,15,17-20H,11-14,16,21H2,1-5H3,(H2,36,37,39)/b38-31-

InChIKey

OTKOPLNZOZLDRS-NXKIGICWSA-N

Compound name

(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-1-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-5-methylindol-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]+	638.30858	260.4
[M+Na]+	660.29052	265.0
[M-H]-	636.29402	271.1
[M+NH4]+	655.33512	256.2
[M+K]+	676.26446	258.1
[M+H-H2O]+	620.29856	243.6
[M+HCOO]-	682.29950	271.8
[M+CH3COO]-	696.31515	263.2
[M+Na-2H]-	658.27597	254.2
[M]+	637.30075	263.1
[M]-	637.30185	263.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

638.30858

260.4

[M+Na]+

660.29052

265.0

[M-H]-

636.29402

271.1

[M+NH4]+

655.33512

256.2

[M+K]+

676.26446

258.1

[M+H-H2O]+

620.29856

243.6

[M+HCOO]-

682.29950

271.8

[M+CH3COO]-

696.31515

263.2

[M+Na-2H]-

658.27597

254.2

[M]+

637.30075

263.1

[M]-

637.30185

263.1

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

Nsc728581

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe