PubChemLite - (3z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-1-(dimethylaminomethyl)-5-fluoro-indolin-2-one (C25H27FN6O4)

Structural Information

Molecular Formula

SMILES

CN(C)CN1C2=C(C=C(C=C2)F)/C(=N/C3=NC=C(C(=N3)N)CC4=CC(=C(C(=C4)OC)OC)OC)/C1=O

InChI

InChI=1S/C25H27FN6O4/c1-31(2)13-32-18-7-6-16(26)11-17(18)21(24(32)33)29-25-28-12-15(23(27)30-25)8-14-9-19(34-3)22(36-5)20(10-14)35-4/h6-7,9-12H,8,13H2,1-5H3,(H2,27,28,30)/b29-21-

InChIKey

MLYWWVMPXWKDMT-ANYBSYGZSA-N

Compound name

(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-1-[(dimethylamino)methyl]-5-fluoroindol-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]+	495.21508	222.2
[M+Na]+	517.19702	230.8
[M-H]-	493.20052	231.2
[M+NH4]+	512.24162	228.6
[M+K]+	533.17096	226.4
[M+H-H2O]+	477.20506	209.0
[M+HCOO]-	539.20600	243.1
[M+CH3COO]-	553.22165	256.7
[M+Na-2H]-	515.18247	220.2
[M]+	494.20725	228.6
[M]-	494.20835	228.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.21508

222.2

[M+Na]+

517.19702

230.8

[M-H]-

493.20052

231.2

[M+NH4]+

512.24162

228.6

[M+K]+

533.17096

226.4

[M+H-H2O]+

477.20506

209.0

[M+HCOO]-

539.20600

243.1

[M+CH3COO]-

553.22165

256.7

[M+Na-2H]-

515.18247

220.2

[M]+

494.20725

228.6

[M]-

494.20835

228.6

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-1-(dimethylaminomethyl)-5-fluoro-indolin-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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