PubChemLite - Furo[2,3d]pyrimidine antifolate (C20H22N6O6)

Structural Information

Molecular Formula

SMILES

CN(CC1=COC2=NC(=NC(=C12)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O

InChI

InChI=1S/C20H22N6O6/c1-26(8-11-9-32-18-15(11)16(21)24-20(22)25-18)12-4-2-10(3-5-12)17(29)23-13(19(30)31)6-7-14(27)28/h2-5,9,13H,6-8H2,1H3,(H,23,29)(H,27,28)(H,30,31)(H4,21,22,24,25)/t13-/m0/s1

InChIKey

WXINNGCGSCFUCR-ZDUSSCGKSA-N

Compound name

(2S)-2-[[4-[(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)methyl-methylamino]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]+	443.16738	202.1
[M+Na]+	465.14932	205.7
[M-H]-	441.15282	206.8
[M+NH4]+	460.19392	207.0
[M+K]+	481.12326	205.6
[M+H-H2O]+	425.15736	192.2
[M+HCOO]-	487.15830	220.7
[M+CH3COO]-	501.17395	241.0
[M+Na-2H]-	463.13477	201.7
[M]+	442.15955	204.3
[M]-	442.16065	204.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.16738

202.1

[M+Na]+

465.14932

205.7

[M-H]-

441.15282

206.8

[M+NH4]+

460.19392

207.0

[M+K]+

481.12326

205.6

[M+H-H2O]+

425.15736

192.2

[M+HCOO]-

487.15830

220.7

[M+CH3COO]-

501.17395

241.0

[M+Na-2H]-

463.13477

201.7

[M]+

442.15955

204.3

[M]-

442.16065

204.3

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

Furo[2,3d]pyrimidine antifolate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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