PubChemLite - (2s)-2-[[4-(2-amino-4-oxo-5,6-dihydro-3h-furo[2,3-d]pyrimidin-5-yl)benzoyl]amino]pentanedioic acid (C18H18N4O7)

Structural Information

Molecular Formula

SMILES

C1C(C2=C(O1)N=C(NC2=O)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O

InChI

InChI=1S/C18H18N4O7/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/h1-4,10-11H,5-7H2,(H,20,25)(H,23,24)(H,27,28)(H3,19,21,22,26)/t10?,11-/m0/s1

InChIKey

FTABNLVTTDBFFO-DTIOYNMSSA-N

Compound name

(2S)-2-[[4-(2-amino-4-oxo-5,6-dihydro-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]+	403.12483	189.0
[M+Na]+	425.10677	193.0
[M-H]-	401.11027	190.8
[M+NH4]+	420.15137	194.8
[M+K]+	441.08071	191.2
[M+H-H2O]+	385.11481	180.5
[M+HCOO]-	447.11575	202.4
[M+CH3COO]-	461.13140	222.1
[M+Na-2H]-	423.09222	187.7
[M]+	402.11700	187.8
[M]-	402.11810	187.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.12483

189.0

[M+Na]+

425.10677

193.0

[M-H]-

401.11027

190.8

[M+NH4]+

420.15137

194.8

[M+K]+

441.08071

191.2

[M+H-H2O]+

385.11481

180.5

[M+HCOO]-

447.11575

202.4

[M+CH3COO]-

461.13140

222.1

[M+Na-2H]-

423.09222

187.7

[M]+

402.11700

187.8

[M]-

402.11810

187.8

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-5,6-dihydro-3h-furo[2,3-d]pyrimidin-5-yl)benzoyl]amino]pentanedioic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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