PubChemLite - 17388-80-6 (C13H18N4O9)

Structural Information

Molecular Formula

SMILES

C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)C(=O)N[C@@H](CC(=O)O)C(=O)O

InChI

InChI=1S/C13H18N4O9/c14-10-7(11(23)16-4(13(24)25)1-6(19)20)15-3-17(10)12-9(22)8(21)5(2-18)26-12/h3-5,8-9,12,18,21-22H,1-2,14H2,(H,16,23)(H,19,20)(H,24,25)/t4-,5+,8+,9+,12+/m0/s1

InChIKey

XNKLTOHYNRQCLJ-ZZZDFHIKSA-N

Compound name

(2S)-2-[[5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbonyl]amino]butanedioic 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]+	375.11468	179.0
[M+Na]+	397.09662	181.5
[M-H]-	373.10012	177.9
[M+NH4]+	392.14122	185.6
[M+K]+	413.07056	182.2
[M+H-H2O]+	357.10466	172.0
[M+HCOO]-	419.10560	190.7
[M+CH3COO]-	433.12125	213.0
[M+Na-2H]-	395.08207	173.1
[M]+	374.10685	176.6
[M]-	374.10795	176.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.11468

179.0

[M+Na]+

397.09662

181.5

[M-H]-

373.10012

177.9

[M+NH4]+

392.14122

185.6

[M+K]+

413.07056

182.2

[M+H-H2O]+

357.10466

172.0

[M+HCOO]-

419.10560

190.7

[M+CH3COO]-

433.12125

213.0

[M+Na-2H]-

395.08207

173.1

[M]+

374.10685

176.6

[M]-

374.10795

176.6

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

17388-80-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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