PubChemLite - Nsc728583 (C34H36N8O6)

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=C(C=C6)[N+](=O)[O-]

InChI

InChI=1S/C34H36N8O6/c1-21-5-10-27-26(15-21)30(33(43)41(27)20-39-11-13-40(14-12-39)24-6-8-25(9-7-24)42(44)45)37-34-36-19-23(32(35)38-34)16-22-17-28(46-2)31(48-4)29(18-22)47-3/h5-10,15,17-19H,11-14,16,20H2,1-4H3,(H2,35,36,38)/b37-30-

InChIKey

JRWDTTKLRAGJKN-ONQIKCEGSA-N

Compound name

(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-methyl-1-[[4-(4-nitrophenyl)piperazin-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]+	653.28304	258.2
[M+Na]+	675.26498	259.5
[M-H]-	651.26848	268.9
[M+NH4]+	670.30958	251.9
[M+K]+	691.23892	249.1
[M+H-H2O]+	635.27302	245.4
[M+HCOO]-	697.27396	270.1
[M+CH3COO]-	711.28961	273.5
[M+Na-2H]-	673.25043	257.0
[M]+	652.27521	257.0
[M]-	652.27631	257.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

653.28304

258.2

[M+Na]+

675.26498

259.5

[M-H]-

651.26848

268.9

[M+NH4]+

670.30958

251.9

[M+K]+

691.23892

249.1

[M+H-H2O]+

635.27302

245.4

[M+HCOO]-

697.27396

270.1

[M+CH3COO]-

711.28961

273.5

[M+Na-2H]-

673.25043

257.0

[M]+

652.27521

257.0

[M]-

652.27631

257.0

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

Nsc728583

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe