PubChemLite - 2-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4h-pyrido[3,4-d]pyrimidin-4-yl]acetic acid (C27H26F3N5O3)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC(=C1)N2CCN(CC2)C3=NC4=C(C=CN=C4)C(N3C5=CC=CC(=C5)C(F)(F)F)CC(=O)O

InChI

InChI=1S/C27H26F3N5O3/c1-38-21-7-3-5-19(15-21)33-10-12-34(13-11-33)26-32-23-17-31-9-8-22(23)24(16-25(36)37)35(26)20-6-2-4-18(14-20)27(28,29)30/h2-9,14-15,17,24H,10-13,16H2,1H3,(H,36,37)

InChIKey

RRRBQBZBUSTIPG-UHFFFAOYSA-N

Compound name

2-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-pyrido[3,4-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]+	526.20608	232.1
[M+Na]+	548.18802	237.3
[M-H]-	524.19152	232.7
[M+NH4]+	543.23262	229.8
[M+K]+	564.16196	228.1
[M+H-H2O]+	508.19606	214.2
[M+HCOO]-	570.19700	234.1
[M+CH3COO]-	584.21265	234.3
[M+Na-2H]-	546.17347	230.3
[M]+	525.19825	225.0
[M]-	525.19935	225.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.20608

232.1

[M+Na]+

548.18802

237.3

[M-H]-

524.19152

232.7

[M+NH4]+

543.23262

229.8

[M+K]+

564.16196

228.1

[M+H-H2O]+

508.19606

214.2

[M+HCOO]-

570.19700

234.1

[M+CH3COO]-

584.21265

234.3

[M+Na-2H]-

546.17347

230.3

[M]+

525.19825

225.0

[M]-

525.19935

225.0

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

2-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4h-pyrido[3,4-d]pyrimidin-4-yl]acetic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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