PubChemLite - Nsc728591 (C28H32N6O4)

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)CN5CCCC5

InChI

InChI=1S/C28H32N6O4/c1-17-7-8-21-20(11-17)24(27(35)34(21)16-33-9-5-6-10-33)31-28-30-15-19(26(29)32-28)12-18-13-22(36-2)25(38-4)23(14-18)37-3/h7-8,11,13-15H,5-6,9-10,12,16H2,1-4H3,(H2,29,30,32)/b31-24-

InChIKey

WEUKJQVRIVUNNY-QLTSDVKISA-N

Compound name

(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-methyl-1-(pyrrolidin-1-ylmethyl)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]+	517.25578	227.2
[M+Na]+	539.23772	233.9
[M-H]-	515.24122	237.7
[M+NH4]+	534.28232	232.2
[M+K]+	555.21166	228.0
[M+H-H2O]+	499.24576	214.7
[M+HCOO]-	561.24670	244.5
[M+CH3COO]-	575.26235	234.1
[M+Na-2H]-	537.22317	221.6
[M]+	516.24795	231.0
[M]-	516.24905	231.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.25578

227.2

[M+Na]+

539.23772

233.9

[M-H]-

515.24122

237.7

[M+NH4]+

534.28232

232.2

[M+K]+

555.21166

228.0

[M+H-H2O]+

499.24576

214.7

[M+HCOO]-

561.24670

244.5

[M+CH3COO]-

575.26235

234.1

[M+Na-2H]-

537.22317

221.6

[M]+

516.24795

231.0

[M]-

516.24905

231.0

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

Nsc728591

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe