PubChemLite - 3'-(4,5-biscarboxytriazole)dt (C14H15N5O8)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)N3C(=C(N=N3)C(=O)O)C(=O)O

InChI

InChI=1S/C14H15N5O8/c1-5-3-18(14(26)15-11(5)21)8-2-6(7(4-20)27-8)19-10(13(24)25)9(12(22)23)16-17-19/h3,6-8,20H,2,4H2,1H3,(H,22,23)(H,24,25)(H,15,21,26)/t6-,7+,8+/m0/s1

InChIKey

XMVVWLLRTUNWFT-XLPZGREQSA-N

Compound name

1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazole-4,5-dicarboxylic 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]+	382.09935	181.4
[M+Na]+	404.08129	189.8
[M-H]-	380.08479	182.9
[M+NH4]+	399.12589	185.7
[M+K]+	420.05523	187.3
[M+H-H2O]+	364.08933	173.3
[M+HCOO]-	426.09027	192.2
[M+CH3COO]-	440.10592	210.4
[M+Na-2H]-	402.06674	176.5
[M]+	381.09152	182.7
[M]-	381.09262	182.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

382.09935

181.4

[M+Na]+

404.08129

189.8

[M-H]-

380.08479

182.9

[M+NH4]+

399.12589

185.7

[M+K]+

420.05523

187.3

[M+H-H2O]+

364.08933

173.3

[M+HCOO]-

426.09027

192.2

[M+CH3COO]-

440.10592

210.4

[M+Na-2H]-

402.06674

176.5

[M]+

381.09152

182.7

[M]-

381.09262

182.7

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

3'-(4,5-biscarboxytriazole)dt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe