PubChemLite - Nsc728474 (C32H33BrN8O4)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)/N=C\3/C4=C(C=CC(=C4)Br)N(C3=O)CN5CCN(CC5)C6=CC=CC=N6

InChI

InChI=1S/C32H33BrN8O4/c1-43-25-15-20(16-26(44-2)29(25)45-3)14-21-18-36-32(38-30(21)34)37-28-23-17-22(33)7-8-24(23)41(31(28)42)19-39-10-12-40(13-11-39)27-6-4-5-9-35-27/h4-9,15-18H,10-14,19H2,1-3H3,(H2,34,36,38)/b37-28-

InChIKey

JNMKSFFDXBJIHL-FSUXQIQLSA-N

Compound name

(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-bromo-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]+	673.18808	250.1
[M+Na]+	695.17002	256.7
[M-H]-	671.17352	261.4
[M+NH4]+	690.21462	247.9
[M+K]+	711.14396	243.6
[M+H-H2O]+	655.17806	241.2
[M+HCOO]-	717.17900	259.5
[M+CH3COO]-	731.19465	254.7
[M+Na-2H]-	693.15547	247.2
[M]+	672.18025	268.4
[M]-	672.18135	268.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

673.18808

250.1

[M+Na]+

695.17002

256.7

[M-H]-

671.17352

261.4

[M+NH4]+

690.21462

247.9

[M+K]+

711.14396

243.6

[M+H-H2O]+

655.17806

241.2

[M+HCOO]-

717.17900

259.5

[M+CH3COO]-

731.19465

254.7

[M+Na-2H]-

693.15547

247.2

[M]+

672.18025

268.4

[M]-

672.18135

268.4

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

Nsc728474

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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