PubChemLite - 3bzazttp (C17H22N5O13P3)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)N(C1=O)CC2=CC=CC=C2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N=[N+]=[N-]

InChI

InChI=1S/C17H22N5O13P3/c1-11-8-21(17(24)22(16(11)23)9-12-5-3-2-4-6-12)15-7-13(19-20-18)14(33-15)10-32-37(28,29)35-38(30,31)34-36(25,26)27/h2-6,8,13-15H,7,9-10H2,1H3,(H,28,29)(H,30,31)(H2,25,26,27)/t13-,14+,15+/m0/s1

InChIKey

DHDOUTPEERQKAI-RRFJBIMHSA-N

Compound name

[[(2S,3S,5R)-3-azido-5-(3-benzyl-5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono 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]+	598.04998	211.7
[M+Na]+	620.03192	218.1
[M-H]-	596.03542	212.8
[M+NH4]+	615.07652	214.7
[M+K]+	636.00586	211.9
[M+H-H2O]+	580.03996	198.9
[M+HCOO]-	642.04090	217.2
[M+CH3COO]-	656.05655	247.6
[M+Na-2H]-	618.01737	228.1
[M]+	597.04215	223.6
[M]-	597.04325	223.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

598.04998

211.7

[M+Na]+

620.03192

218.1

[M-H]-

596.03542

212.8

[M+NH4]+

615.07652

214.7

[M+K]+

636.00586

211.9

[M+H-H2O]+

580.03996

198.9

[M+HCOO]-

642.04090

217.2

[M+CH3COO]-

656.05655

247.6

[M+Na-2H]-

618.01737

228.1

[M]+

597.04215

223.6

[M]-

597.04325

223.6

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

3bzazttp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe