PubChemLite - T-5'pnpnp (C10H19N4O12P3)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(NP(=O)(NP(=O)(O)O)O)O)O

InChI

InChI=1S/C10H19N4O12P3/c1-5-3-14(10(17)11-9(5)16)8-2-6(15)7(26-8)4-25-29(23,24)13-27(18,19)12-28(20,21)22/h3,6-8,15H,2,4H2,1H3,(H,11,16,17)(H6,12,13,18,19,20,21,22,23,24)/t6-,7+,8+/m0/s1

InChIKey

CVPFYTQJOXODQJ-XLPZGREQSA-N

Compound name

[[hydroxy-[[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]phosphoryl]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]+	481.02852	189.3
[M+Na]+	503.01046	193.7
[M-H]-	479.01396	186.2
[M+NH4]+	498.05506	189.7
[M+K]+	518.98440	190.0
[M+H-H2O]+	463.01850	175.6
[M+HCOO]-	525.01944	192.6
[M+CH3COO]-	539.03509	228.4
[M+Na-2H]-	500.99591	195.2
[M]+	480.02069	181.6
[M]-	480.02179	181.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.02852

189.3

[M+Na]+

503.01046

193.7

[M-H]-

479.01396

186.2

[M+NH4]+

498.05506

189.7

[M+K]+

518.98440

190.0

[M+H-H2O]+

463.01850

175.6

[M+HCOO]-

525.01944

192.6

[M+CH3COO]-

539.03509

228.4

[M+Na-2H]-

500.99591

195.2

[M]+

480.02069

181.6

[M]-

480.02179

181.6

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

T-5'pnpnp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe