PubChemLite - Diethyl (2s)-2-[[4-(2-amino-4-oxo-5,6-dihydro-3h-furo[2,3-d]pyrimidin-5-yl)benzoyl]amino]pentanedioate (C22H26N4O7)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CC[C@@H](C(=O)OCC)NC(=O)C1=CC=C(C=C1)C2COC3=C2C(=O)NC(=N3)N

InChI

InChI=1S/C22H26N4O7/c1-3-31-16(27)10-9-15(21(30)32-4-2)24-18(28)13-7-5-12(6-8-13)14-11-33-20-17(14)19(29)25-22(23)26-20/h5-8,14-15H,3-4,9-11H2,1-2H3,(H,24,28)(H3,23,25,26,29)/t14?,15-/m0/s1

InChIKey

NPRAVRPOWSKXLJ-LOACHALJSA-N

Compound name

diethyl (2S)-2-[[4-(2-amino-4-oxo-5,6-dihydro-3H-furo[2,3-d]pyrimidin-5-yl)benzoyl]amino]pentanedioate

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]+	459.18743	207.1
[M+Na]+	481.16937	210.3
[M-H]-	457.17287	210.9
[M+NH4]+	476.21397	212.1
[M+K]+	497.14331	209.1
[M+H-H2O]+	441.17741	197.5
[M+HCOO]-	503.17835	222.1
[M+CH3COO]-	517.19400	236.1
[M+Na-2H]-	479.15482	204.6
[M]+	458.17960	210.5
[M]-	458.18070	210.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.18743

207.1

[M+Na]+

481.16937

210.3

[M-H]-

457.17287

210.9

[M+NH4]+

476.21397

212.1

[M+K]+

497.14331

209.1

[M+H-H2O]+

441.17741

197.5

[M+HCOO]-

503.17835

222.1

[M+CH3COO]-

517.19400

236.1

[M+Na-2H]-

479.15482

204.6

[M]+

458.17960

210.5

[M]-

458.18070

210.5

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

Diethyl (2s)-2-[[4-(2-amino-4-oxo-5,6-dihydro-3h-furo[2,3-d]pyrimidin-5-yl)benzoyl]amino]pentanedioate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe