PubChemLite - Chembl560424 (C16H18N5O7P)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OC3=CC=CC=C3)N=[N+]=[N-]

InChI

InChI=1S/C16H18N5O7P/c1-10-8-21(16(23)18-15(10)22)14-7-12(19-20-17)13(27-14)9-26-29(24,25)28-11-5-3-2-4-6-11/h2-6,8,12-14H,7,9H2,1H3,(H,24,25)(H,18,22,23)/t12-,13+,14+/m0/s1

InChIKey

QULORZHZPNWJSC-BFHYXJOUSA-N

Compound name

[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phenyl hydrogen phosphate

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]+	424.10168	189.1
[M+Na]+	446.08362	193.5
[M-H]-	422.08712	196.6
[M+NH4]+	441.12822	195.1
[M+K]+	462.05756	187.3
[M+H-H2O]+	406.09166	181.0
[M+HCOO]-	468.09260	216.7
[M+CH3COO]-	482.10825	221.0
[M+Na-2H]-	444.06907	195.6
[M]+	423.09385	188.7
[M]-	423.09495	188.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.10168

189.1

[M+Na]+

446.08362

193.5

[M-H]-

422.08712

196.6

[M+NH4]+

441.12822

195.1

[M+K]+

462.05756

187.3

[M+H-H2O]+

406.09166

181.0

[M+HCOO]-

468.09260

216.7

[M+CH3COO]-

482.10825

221.0

[M+Na-2H]-

444.06907

195.6

[M]+

423.09385

188.7

[M]-

423.09495

188.7

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

Chembl560424

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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