PubChemLite - Bi-671800 (C25H26F3N5O3)

Structural Information

Molecular Formula

SMILES

CN(C)C1=C(C(=NC(=N1)CC2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)C(F)(F)F)N(C)C)CC(=O)O

InChI

InChI=1S/C25H26F3N5O3/c1-32(2)22-19(14-21(34)35)23(33(3)4)31-20(30-22)13-15-5-11-18(12-6-15)29-24(36)16-7-9-17(10-8-16)25(26,27)28/h5-12H,13-14H2,1-4H3,(H,29,36)(H,34,35)

InChIKey

XEOSTBFUCNZKGS-UHFFFAOYSA-N

Compound name

2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-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]+	502.20604	220.0
[M+Na]+	524.18798	224.8
[M-H]-	500.19148	224.8
[M+NH4]+	519.23258	223.3
[M+K]+	540.16192	221.0
[M+H-H2O]+	484.19602	205.6
[M+HCOO]-	546.19696	235.8
[M+CH3COO]-	560.21261	254.6
[M+Na-2H]-	522.17343	218.6
[M]+	501.19821	219.6
[M]-	501.19931	219.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.20604

220.0

[M+Na]+

524.18798

224.8

[M-H]-

500.19148

224.8

[M+NH4]+

519.23258

223.3

[M+K]+

540.16192

221.0

[M+H-H2O]+

484.19602

205.6

[M+HCOO]-

546.19696

235.8

[M+CH3COO]-

560.21261

254.6

[M+Na-2H]-

522.17343

218.6

[M]+

501.19821

219.6

[M]-

501.19931

219.6

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

Bi-671800

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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