PubChemLite - Schembl14564464 (C35H28ClFN6O4)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)CN(CC2=CC=C(C=C2)OC)C3=NC4=C(C=C3)C(=NC(=N4)C5=C(C=CC(=C5)Cl)F)NC6=C(C=NC=C6)C(=O)O

InChI

InChI=1S/C35H28ClFN6O4/c1-46-24-8-3-21(4-9-24)19-43(20-22-5-10-25(47-2)11-6-22)31-14-12-26-32(39-30-15-16-38-18-28(30)35(44)45)41-34(42-33(26)40-31)27-17-23(36)7-13-29(27)37/h3-18H,19-20H2,1-2H3,(H,44,45)(H,38,39,40,41,42)

InChIKey

IOQIAPYLPCQHFU-UHFFFAOYSA-N

Compound name

4-[[7-[bis[(4-methoxyphenyl)methyl]amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid

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]+	651.19173	252.9
[M+Na]+	673.17367	258.4
[M-H]-	649.17717	262.0
[M+NH4]+	668.21827	247.3
[M+K]+	689.14761	250.5
[M+H-H2O]+	633.18171	234.5
[M+HCOO]-	695.18265	261.6
[M+CH3COO]-	709.19830	255.8
[M+Na-2H]-	671.15912	253.9
[M]+	650.18390	257.7
[M]-	650.18500	257.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

651.19173

252.9

[M+Na]+

673.17367

258.4

[M-H]-

649.17717

262.0

[M+NH4]+

668.21827

247.3

[M+K]+

689.14761

250.5

[M+H-H2O]+

633.18171

234.5

[M+HCOO]-

695.18265

261.6

[M+CH3COO]-

709.19830

255.8

[M+Na-2H]-

671.15912

253.9

[M]+

650.18390

257.7

[M]-

650.18500

257.7

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

Schembl14564464

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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