PubChemLite - 3'-(4,5-bisconh2-triazole)dt (C14H17N7O6)

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)N)C(=O)N

InChI

InChI=1S/C14H17N7O6/c1-5-3-20(14(26)17-13(5)25)8-2-6(7(4-22)27-8)21-10(12(16)24)9(11(15)23)18-19-21/h3,6-8,22H,2,4H2,1H3,(H2,15,23)(H2,16,24)(H,17,25,26)/t6-,7+,8+/m0/s1

InChIKey

RFRNMFYWODAPQV-XLPZGREQSA-N

Compound name

1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazole-4,5-dicarboxamide

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]+	380.13130	185.5
[M+Na]+	402.11324	193.6
[M-H]-	378.11674	188.9
[M+NH4]+	397.15784	190.4
[M+K]+	418.08718	190.6
[M+H-H2O]+	362.12128	176.4
[M+HCOO]-	424.12222	199.8
[M+CH3COO]-	438.13787	219.7
[M+Na-2H]-	400.09869	180.7
[M]+	379.12347	184.4
[M]-	379.12457	184.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

380.13130

185.5

[M+Na]+

402.11324

193.6

[M-H]-

378.11674

188.9

[M+NH4]+

397.15784

190.4

[M+K]+

418.08718

190.6

[M+H-H2O]+

362.12128

176.4

[M+HCOO]-

424.12222

199.8

[M+CH3COO]-

438.13787

219.7

[M+Na-2H]-

400.09869

180.7

[M]+

379.12347

184.4

[M]-

379.12457

184.4

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

3'-(4,5-bisconh2-triazole)dt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe