PubChemLite - 5-methyl-ctp (C10H18N3O14P3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C10H18N3O14P3/c1-4-2-13(10(16)12-8(4)11)9-7(15)6(14)5(25-9)3-24-29(20,21)27-30(22,23)26-28(17,18)19/h2,5-7,9,14-15H,3H2,1H3,(H,20,21)(H,22,23)(H2,11,12,16)(H2,17,18,19)/t5-,6-,7-,9-/m1/s1

InChIKey

YIJVOACVHQZMKI-JXOAFFINSA-N

Compound name

[[(2R,3S,4R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-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]+	498.00743	191.9
[M+Na]+	519.98937	196.3
[M-H]-	495.99287	189.2
[M+NH4]+	515.03397	192.1
[M+K]+	535.96331	191.3
[M+H-H2O]+	479.99741	179.0
[M+HCOO]-	541.99835	195.1
[M+CH3COO]-	556.01400	229.8
[M+Na-2H]-	517.97482	196.2
[M]+	496.99960	181.6
[M]-	497.00070	181.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.00743

191.9

[M+Na]+

519.98937

196.3

[M-H]-

495.99287

189.2

[M+NH4]+

515.03397

192.1

[M+K]+

535.96331

191.3

[M+H-H2O]+

479.99741

179.0

[M+HCOO]-

541.99835

195.1

[M+CH3COO]-

556.01400

229.8

[M+Na-2H]-

517.97482

196.2

[M]+

496.99960

181.6

[M]-

497.00070

181.6

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

5-methyl-ctp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe