PubChemLite - (2s)-2-[[4-(2-amino-4-oxo-3h-furo[2,3-d]pyrimidin-5-yl)benzoyl]amino]pentanedioic acid (C18H16N4O7)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=COC3=C2C(=O)NC(=N3)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O

InChI

InChI=1S/C18H16N4O7/c19-18-21-15(26)13-10(7-29-16(13)22-18)8-1-3-9(4-2-8)14(25)20-11(17(27)28)5-6-12(23)24/h1-4,7,11H,5-6H2,(H,20,25)(H,23,24)(H,27,28)(H3,19,21,22,26)/t11-/m0/s1

InChIKey

CMFYWVBBMYPLCH-NSHDSACASA-N

Compound name

(2S)-2-[[4-(2-amino-4-oxo-3H-furo[2,3-d]pyrimidin-5-yl)benzoyl]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]+	401.10918	188.4
[M+Na]+	423.09112	194.2
[M-H]-	399.09462	191.1
[M+NH4]+	418.13572	194.5
[M+K]+	439.06506	192.1
[M+H-H2O]+	383.09916	179.7
[M+HCOO]-	445.10010	204.6
[M+CH3COO]-	459.11575	221.3
[M+Na-2H]-	421.07657	188.7
[M]+	400.10135	189.9
[M]-	400.10245	189.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.10918

188.4

[M+Na]+

423.09112

194.2

[M-H]-

399.09462

191.1

[M+NH4]+

418.13572

194.5

[M+K]+

439.06506

192.1

[M+H-H2O]+

383.09916

179.7

[M+HCOO]-

445.10010

204.6

[M+CH3COO]-

459.11575

221.3

[M+Na-2H]-

421.07657

188.7

[M]+

400.10135

189.9

[M]-

400.10245

189.9

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

(2s)-2-[[4-(2-amino-4-oxo-3h-furo[2,3-d]pyrimidin-5-yl)benzoyl]amino]pentanedioic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe