PubChemLite - 2-[[5-[1-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]pentanedioic acid (C19H21N5O6S)

Structural Information

Molecular Formula

SMILES

CCC(C1=CC=C(S1)C(=O)NC(CCC(=O)O)C(=O)O)C2=CC3=C(N2)N=C(NC3=O)N

InChI

InChI=1S/C19H21N5O6S/c1-2-8(11-7-9-15(21-11)23-19(20)24-16(9)27)12-4-5-13(31-12)17(28)22-10(18(29)30)3-6-14(25)26/h4-5,7-8,10H,2-3,6H2,1H3,(H,22,28)(H,25,26)(H,29,30)(H4,20,21,23,24,27)

InChIKey

BHQPGGICKYARJO-UHFFFAOYSA-N

Compound name

2-[[5-[1-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-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]+	448.12853	199.5
[M+Na]+	470.11047	203.6
[M-H]-	446.11397	199.3
[M+NH4]+	465.15507	205.6
[M+K]+	486.08441	199.6
[M+H-H2O]+	430.11851	192.8
[M+HCOO]-	492.11945	208.4
[M+CH3COO]-	506.13510	226.3
[M+Na-2H]-	468.09592	194.5
[M]+	447.12070	201.0
[M]-	447.12180	201.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.12853

199.5

[M+Na]+

470.11047

203.6

[M-H]-

446.11397

199.3

[M+NH4]+

465.15507

205.6

[M+K]+

486.08441

199.6

[M+H-H2O]+

430.11851

192.8

[M+HCOO]-

492.11945

208.4

[M+CH3COO]-

506.13510

226.3

[M+Na-2H]-

468.09592

194.5

[M]+

447.12070

201.0

[M]-

447.12180

201.0

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

2-[[5-[1-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]pentanedioic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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