PubChemLite - Hep-cmp (C11H19N3O11P2)

Structural Information

Molecular Formula

SMILES

C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(CCO)O)O)O

InChI

InChI=1S/C11H19N3O11P2/c12-7-1-2-14(11(18)13-7)10-9(17)8(16)6(24-10)5-23-27(21,22)25-26(19,20)4-3-15/h1-2,6,8-10,15-17H,3-5H2,(H,19,20)(H,21,22)(H2,12,13,18)/t6-,8-,9-,10-/m1/s1

InChIKey

ODFOOQGQRDVSPW-PEBGCTIMSA-N

Compound name

[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(2-hydroxyethyl)phosphinic 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]+	432.05675	187.6
[M+Na]+	454.03869	190.3
[M-H]-	430.04219	183.5
[M+NH4]+	449.08329	191.1
[M+K]+	470.01263	192.3
[M+H-H2O]+	414.04673	175.7
[M+HCOO]-	476.04767	208.4
[M+CH3COO]-	490.06332	218.0
[M+Na-2H]-	452.02414	187.1
[M]+	431.04892	189.1
[M]-	431.05002	189.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.05675

187.6

[M+Na]+

454.03869

190.3

[M-H]-

430.04219

183.5

[M+NH4]+

449.08329

191.1

[M+K]+

470.01263

192.3

[M+H-H2O]+

414.04673

175.7

[M+HCOO]-

476.04767

208.4

[M+CH3COO]-

490.06332

218.0

[M+Na-2H]-

452.02414

187.1

[M]+

431.04892

189.1

[M]-

431.05002

189.1

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

Hep-cmp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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