PubChemLite - Ddmetctp (C10H18N3O12P3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C10H18N3O12P3/c1-6-4-13(10(14)12-9(6)11)8-3-2-7(23-8)5-22-27(18,19)25-28(20,21)24-26(15,16)17/h4,7-8H,2-3,5H2,1H3,(H,18,19)(H,20,21)(H2,11,12,14)(H2,15,16,17)/t7-,8+/m0/s1

InChIKey

QWJJQEPDAXLVCV-JGVFFNPUSA-N

Compound name

[[(2S,5R)-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]+	466.01763	189.4
[M+Na]+	487.99957	190.8
[M-H]-	464.00307	185.5
[M+NH4]+	483.04417	185.5
[M+K]+	503.97351	195.3
[M+H-H2O]+	448.00761	175.6
[M+HCOO]-	510.00855	211.0
[M+CH3COO]-	524.02420	224.8
[M+Na-2H]-	485.98502	192.0
[M]+	465.00980	192.0
[M]-	465.01090	192.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.01763

189.4

[M+Na]+

487.99957

190.8

[M-H]-

464.00307

185.5

[M+NH4]+

483.04417

185.5

[M+K]+

503.97351

195.3

[M+H-H2O]+

448.00761

175.6

[M+HCOO]-

510.00855

211.0

[M+CH3COO]-

524.02420

224.8

[M+Na-2H]-

485.98502

192.0

[M]+

465.00980

192.0

[M]-

465.01090

192.0

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

Ddmetctp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe