PubChemLite - 93806-72-5 (C13H18N4O8)

Structural Information

Molecular Formula

SMILES

CC(C(=O)NC([C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)O)C(=O)O)N

InChI

InChI=1S/C13H18N4O8/c1-4(14)10(21)16-6(12(22)23)9-7(19)8(20)11(25-9)17-3-2-5(18)15-13(17)24/h2-4,6-9,11,19-20H,14H2,1H3,(H,16,21)(H,22,23)(H,15,18,24)/t4?,6?,7-,8+,9+,11+/m0/s1

InChIKey

LEEINPKXKQPCMH-JZHVCHIGSA-N

Compound name

2-(2-aminopropanoylamino)-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic 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]+	359.11974	177.0
[M+Na]+	381.10168	181.2
[M-H]-	357.10518	177.0
[M+NH4]+	376.14628	183.3
[M+K]+	397.07562	180.7
[M+H-H2O]+	341.10972	169.2
[M+HCOO]-	403.11066	189.5
[M+CH3COO]-	417.12631	212.0
[M+Na-2H]-	379.08713	172.8
[M]+	358.11191	173.6
[M]-	358.11301	173.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

359.11974

177.0

[M+Na]+

381.10168

181.2

[M-H]-

357.10518

177.0

[M+NH4]+

376.14628

183.3

[M+K]+

397.07562

180.7

[M+H-H2O]+

341.10972

169.2

[M+HCOO]-

403.11066

189.5

[M+CH3COO]-

417.12631

212.0

[M+Na-2H]-

379.08713

172.8

[M]+

358.11191

173.6

[M]-

358.11301

173.6

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

93806-72-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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