PubChemLite - Nh2metdctp (C10H19N4O12P3)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N

InChI

InChI=1S/C10H19N4O12P3/c1-5-3-14(10(15)13-9(5)12)8-2-6(11)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8H,2,4,11H2,1H3,(H,19,20)(H,21,22)(H2,12,13,15)(H2,16,17,18)/t6-,7+,8+/m0/s1

InChIKey

XRBQIAUBPKSKNR-XLPZGREQSA-N

Compound name

[[(2S,3S,5R)-3-amino-5-(4-amino-5-methyl-2-oxopyrimidin-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]+	481.02852	192.1
[M+Na]+	503.01046	196.9
[M-H]-	479.01396	189.1
[M+NH4]+	498.05506	192.6
[M+K]+	518.98440	192.6
[M+H-H2O]+	463.01850	178.5
[M+HCOO]-	525.01944	195.5
[M+CH3COO]-	539.03509	231.9
[M+Na-2H]-	500.99591	197.8
[M]+	480.02069	185.0
[M]-	480.02179	185.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.02852

192.1

[M+Na]+

503.01046

196.9

[M-H]-

479.01396

189.1

[M+NH4]+

498.05506

192.6

[M+K]+

518.98440

192.6

[M+H-H2O]+

463.01850

178.5

[M+HCOO]-

525.01944

195.5

[M+CH3COO]-

539.03509

231.9

[M+Na-2H]-

500.99591

197.8

[M]+

480.02069

185.0

[M]-

480.02179

185.0

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

Nh2metdctp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe