PubChemLite - (3z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-fluoro-1-[(4-methyl-1-piperidyl)methyl]indolin-2-one (C29H33FN6O4)

Structural Information

Molecular Formula

SMILES

CC1CCN(CC1)CN2C3=C(C=C(C=C3)F)/C(=N/C4=NC=C(C(=N4)N)CC5=CC(=C(C(=C5)OC)OC)OC)/C2=O

InChI

InChI=1S/C29H33FN6O4/c1-17-7-9-35(10-8-17)16-36-22-6-5-20(30)14-21(22)25(28(36)37)33-29-32-15-19(27(31)34-29)11-18-12-23(38-2)26(40-4)24(13-18)39-3/h5-6,12-15,17H,7-11,16H2,1-4H3,(H2,31,32,34)/b33-25-

InChIKey

QSKTYWNRAFHGNC-IVQJCJPDSA-N

Compound name

(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-fluoro-1-[(4-methylpiperidin-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]+	549.26204	239.1
[M+Na]+	571.24398	245.5
[M-H]-	547.24748	247.2
[M+NH4]+	566.28858	240.7
[M+K]+	587.21792	238.6
[M+H-H2O]+	531.25202	223.9
[M+HCOO]-	593.25296	252.3
[M+CH3COO]-	607.26861	261.2
[M+Na-2H]-	569.22943	233.3
[M]+	548.25421	240.1
[M]-	548.25531	240.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.26204

239.1

[M+Na]+

571.24398

245.5

[M-H]-

547.24748

247.2

[M+NH4]+

566.28858

240.7

[M+K]+

587.21792

238.6

[M+H-H2O]+

531.25202

223.9

[M+HCOO]-

593.25296

252.3

[M+CH3COO]-

607.26861

261.2

[M+Na-2H]-

569.22943

233.3

[M]+

548.25421

240.1

[M]-

548.25531

240.1

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-methyl-1-piperidyl)methyl]indolin-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe