PubChemLite - (3z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-fluoro-1-[(4-phenylpiperazin-1-yl)methyl]indolin-2-one (C33H34FN7O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C33H34FN7O4/c1-43-27-16-21(17-28(44-2)30(27)45-3)15-22-19-36-33(38-31(22)35)37-29-25-18-23(34)9-10-26(25)41(32(29)42)20-39-11-13-40(14-12-39)24-7-5-4-6-8-24/h4-10,16-19H,11-15,20H2,1-3H3,(H2,35,36,38)/b37-29-

InChIKey

MIJRYNFQEFKLDS-GPFIVKHLSA-N

Compound name

(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-fluoro-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]+	612.27288	252.6
[M+Na]+	634.25482	257.9
[M-H]-	610.25832	261.9
[M+NH4]+	629.29942	249.3
[M+K]+	650.22876	249.6
[M+H-H2O]+	594.26286	235.0
[M+HCOO]-	656.26380	263.7
[M+CH3COO]-	670.27945	255.6
[M+Na-2H]-	632.24027	247.2
[M]+	611.26505	252.3
[M]-	611.26615	252.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

612.27288

252.6

[M+Na]+

634.25482

257.9

[M-H]-

610.25832

261.9

[M+NH4]+

629.29942

249.3

[M+K]+

650.22876

249.6

[M+H-H2O]+

594.26286

235.0

[M+HCOO]-

656.26380

263.7

[M+CH3COO]-

670.27945

255.6

[M+Na-2H]-

632.24027

247.2

[M]+

611.26505

252.3

[M]-

611.26615

252.3

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

(3z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-fluoro-1-[(4-phenylpiperazin-1-yl)methyl]indolin-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe