PubChemLite - Unii-fn2hyi3fm5 (C32H28F3N5O5)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)N2C(=O)C3=C(N=CC=C3)N=C2[C@@H](C)N(CC4=C[N+](=CC=C4)[O-])C(=O)CC5=CC=C(C=C5)OC(F)(F)F

InChI

InChI=1S/C32H28F3N5O5/c1-3-44-25-14-10-24(11-15-25)40-30(37-29-27(31(40)42)7-4-16-36-29)21(2)39(20-23-6-5-17-38(43)19-23)28(41)18-22-8-12-26(13-9-22)45-32(33,34)35/h4-17,19,21H,3,18,20H2,1-2H3/t21-/m1/s1

InChIKey

DMBGCHREERYYSP-OAQYLSRUSA-N

Compound name

N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-2-[4-(trifluoromethoxy)phenyl]acetamide

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]+	620.21148	248.3
[M+Na]+	642.19342	251.4
[M-H]-	618.19692	252.1
[M+NH4]+	637.23802	242.8
[M+K]+	658.16736	239.9
[M+H-H2O]+	602.20146	233.7
[M+HCOO]-	664.20240	256.4
[M+CH3COO]-	678.21805	257.0
[M+Na-2H]-	640.17887	251.1
[M]+	619.20365	246.6
[M]-	619.20475	246.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

620.21148

248.3

[M+Na]+

642.19342

251.4

[M-H]-

618.19692

252.1

[M+NH4]+

637.23802

242.8

[M+K]+

658.16736

239.9

[M+H-H2O]+

602.20146

233.7

[M+HCOO]-

664.20240

256.4

[M+CH3COO]-

678.21805

257.0

[M+Na-2H]-

640.17887

251.1

[M]+

619.20365

246.6

[M]-

619.20475

246.6

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

Unii-fn2hyi3fm5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe