PubChemLite - 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4h-pyrido[4,3-d]pyrimidin-4-yl]acetic acid (C27H25F4N5O3)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)C(F)(F)F)N2C(C3=C(C=CN=C3)N=C2N4CCN(CC4)C5=CC=C(C=C5)F)CC(=O)O

InChI

InChI=1S/C27H25F4N5O3/c1-39-24-7-2-17(27(29,30)31)14-23(24)36-22(15-25(37)38)20-16-32-9-8-21(20)33-26(36)35-12-10-34(11-13-35)19-5-3-18(28)4-6-19/h2-9,14,16,22H,10-13,15H2,1H3,(H,37,38)

InChIKey

IIVQLVNMJNOVFX-UHFFFAOYSA-N

Compound name

2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-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]+	544.19661	236.9
[M+Na]+	566.17855	243.1
[M-H]-	542.18205	236.6
[M+NH4]+	561.22315	234.1
[M+K]+	582.15249	233.5
[M+H-H2O]+	526.18659	218.3
[M+HCOO]-	588.18753	237.8
[M+CH3COO]-	602.20318	238.8
[M+Na-2H]-	564.16400	233.7
[M]+	543.18878	229.3
[M]-	543.18988	229.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.19661

236.9

[M+Na]+

566.17855

243.1

[M-H]-

542.18205

236.6

[M+NH4]+

561.22315

234.1

[M+K]+

582.15249

233.5

[M+H-H2O]+

526.18659

218.3

[M+HCOO]-

588.18753

237.8

[M+CH3COO]-

602.20318

238.8

[M+Na-2H]-

564.16400

233.7

[M]+

543.18878

229.3

[M]-

543.18988

229.3

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

2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4h-pyrido[4,3-d]pyrimidin-4-yl]acetic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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