PubChemLite - Th9619 (C17H18FN7O7)

Structural Information

Molecular Formula

SMILES

C1=C(C=NC(=C1F)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)CC2=C(N=C(NC2=O)N)N

InChI

InChI=1S/C17H18FN7O7/c18-8-3-6(22-10(26)4-7-13(19)24-17(20)25-14(7)29)5-21-12(8)15(30)23-9(16(31)32)1-2-11(27)28/h3,5,9H,1-2,4H2,(H,22,26)(H,23,30)(H,27,28)(H,31,32)(H5,19,20,24,25,29)/t9-/m0/s1

InChIKey

ALGPVOJFIGPPPX-VIFPVBQESA-N

Compound name

(2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoropyridine-2-carbonyl]amino]pentanedioic 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]+	452.13246	198.1
[M+Na]+	474.11440	201.7
[M-H]-	450.11790	196.2
[M+NH4]+	469.15900	198.6
[M+K]+	490.08834	199.3
[M+H-H2O]+	434.12244	187.1
[M+HCOO]-	496.12338	212.2
[M+CH3COO]-	510.13903	238.7
[M+Na-2H]-	472.09985	195.1
[M]+	451.12463	193.7
[M]-	451.12573	193.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.13246

198.1

[M+Na]+

474.11440

201.7

[M-H]-

450.11790

196.2

[M+NH4]+

469.15900

198.6

[M+K]+

490.08834

199.3

[M+H-H2O]+

434.12244

187.1

[M+HCOO]-

496.12338

212.2

[M+CH3COO]-

510.13903

238.7

[M+Na-2H]-

472.09985

195.1

[M]+

451.12463

193.7

[M]-

451.12573

193.7

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

Th9619

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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