PubChemLite - Schembl3541026 (C27H28FN5O3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)OC)N2C(C3=C(C=CN=C3)N=C2N4CCN(CC4)C5=CC=C(C=C5)F)CC(=O)O

InChI

InChI=1S/C27H28FN5O3/c1-18-3-8-25(36-2)24(15-18)33-23(16-26(34)35)21-17-29-10-9-22(21)30-27(33)32-13-11-31(12-14-32)20-6-4-19(28)5-7-20/h3-10,15,17,23H,11-14,16H2,1-2H3,(H,34,35)

InChIKey

HUKJDYOUTWGZAD-UHFFFAOYSA-N

Compound name

2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-methoxy-5-methylphenyl)-4H-pyrido[4,3-d]pyrimidin-4-yl]acetic 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]+	490.22490	225.9
[M+Na]+	512.20684	231.4
[M-H]-	488.21034	229.2
[M+NH4]+	507.25144	225.3
[M+K]+	528.18078	222.7
[M+H-H2O]+	472.21488	209.4
[M+HCOO]-	534.21582	231.6
[M+CH3COO]-	548.23147	229.5
[M+Na-2H]-	510.19229	223.4
[M]+	489.21707	221.6
[M]-	489.21817	221.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.22490

225.9

[M+Na]+

512.20684

231.4

[M-H]-

488.21034

229.2

[M+NH4]+

507.25144

225.3

[M+K]+

528.18078

222.7

[M+H-H2O]+

472.21488

209.4

[M+HCOO]-

534.21582

231.6

[M+CH3COO]-

548.23147

229.5

[M+Na-2H]-

510.19229

223.4

[M]+

489.21707

221.6

[M]-

489.21817

221.6

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

Schembl3541026

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe