PubChemLite - Mdzwdsagtvrglz-xlpzgreqsa-n (C10H17N6O11P3)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CP(=O)(O)OP(=O)(NP(=O)(O)O)O)N=[N+]=[N-]

InChI

InChI=1S/C10H17N6O11P3/c1-5-3-16(10(18)12-9(5)17)8-2-6(13-14-11)7(26-8)4-28(19,20)27-30(24,25)15-29(21,22)23/h3,6-8H,2,4H2,1H3,(H,19,20)(H,12,17,18)(H4,15,21,22,23,24,25)/t6-,7+,8+/m0/s1

InChIKey

MDZWDSAGTVRGLZ-XLPZGREQSA-N

Compound name

[[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]phosphonic 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]+	491.02408	192.3
[M+Na]+	513.00602	197.2
[M-H]-	489.00952	191.5
[M+NH4]+	508.05062	213.7
[M+K]+	528.97996	194.6
[M+H-H2O]+	473.01406	180.3
[M+HCOO]-	535.01500	197.4
[M+CH3COO]-	549.03065	228.2
[M+Na-2H]-	510.99147	209.8
[M]+	490.01625	201.7
[M]-	490.01735	201.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.02408

192.3

[M+Na]+

513.00602

197.2

[M-H]-

489.00952

191.5

[M+NH4]+

508.05062

213.7

[M+K]+

528.97996

194.6

[M+H-H2O]+

473.01406

180.3

[M+HCOO]-

535.01500

197.4

[M+CH3COO]-

549.03065

228.2

[M+Na-2H]-

510.99147

209.8

[M]+

490.01625

201.7

[M]-

490.01735

201.7

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

Mdzwdsagtvrglz-xlpzgreqsa-n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe