PubChemLite - 93806-75-8 (C14H20N4O9)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C14H20N4O9/c1-4(19)6(15)11(23)17-7(13(24)25)10-8(21)9(22)12(27-10)18-3-2-5(20)16-14(18)26/h2-4,6-10,12,19,21-22H,15H2,1H3,(H,17,23)(H,24,25)(H,16,20,26)/t4?,6?,7?,8-,9+,10+,12+/m0/s1

InChIKey

SBEXMQUNXZTJJN-AGRLQRAUSA-N

Compound name

2-[(2-amino-3-hydroxybutanoyl)amino]-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]+	389.13030	183.0
[M+Na]+	411.11224	185.7
[M-H]-	387.11574	181.6
[M+NH4]+	406.15684	187.2
[M+K]+	427.08618	186.0
[M+H-H2O]+	371.12028	175.3
[M+HCOO]-	433.12122	192.9
[M+CH3COO]-	447.13687	217.1
[M+Na-2H]-	409.09769	177.2
[M]+	388.12247	179.1
[M]-	388.12357	179.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.13030

183.0

[M+Na]+

411.11224

185.7

[M-H]-

387.11574

181.6

[M+NH4]+

406.15684

187.2

[M+K]+

427.08618

186.0

[M+H-H2O]+

371.12028

175.3

[M+HCOO]-

433.12122

192.9

[M+CH3COO]-

447.13687

217.1

[M+Na-2H]-

409.09769

177.2

[M]+

388.12247

179.1

[M]-

388.12357

179.1

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

93806-75-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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