PubChemLite - Azddu-dhp (C16H18N6O5)

Structural Information

Molecular Formula

SMILES

CN1C=CCC(=C1)C(=O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=CC(=O)NC3=O)N=[N+]=[N-]

InChI

InChI=1S/C16H18N6O5/c1-21-5-2-3-10(8-21)15(24)26-9-12-11(19-20-17)7-14(27-12)22-6-4-13(23)18-16(22)25/h2,4-6,8,11-12,14H,3,7,9H2,1H3,(H,18,23,25)/t11-,12+,14+/m0/s1

InChIKey

FQUIMJFYHVMINU-OUCADQQQSA-N

Compound name

[(2S,3S,5R)-3-azido-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1-methyl-4H-pyridine-3-carboxylate

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]+	375.14116	185.2
[M+Na]+	397.12310	190.6
[M-H]-	373.12660	193.4
[M+NH4]+	392.16770	192.2
[M+K]+	413.09704	182.9
[M+H-H2O]+	357.13114	178.3
[M+HCOO]-	419.13208	207.1
[M+CH3COO]-	433.14773	215.0
[M+Na-2H]-	395.10855	190.2
[M]+	374.13333	182.5
[M]-	374.13443	182.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.14116

185.2

[M+Na]+

397.12310

190.6

[M-H]-

373.12660

193.4

[M+NH4]+

392.16770

192.2

[M+K]+

413.09704

182.9

[M+H-H2O]+

357.13114

178.3

[M+HCOO]-

419.13208

207.1

[M+CH3COO]-

433.14773

215.0

[M+Na-2H]-

395.10855

190.2

[M]+

374.13333

182.5

[M]-

374.13443

182.5

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

Azddu-dhp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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