PubChemLite - Hept-tp (C14H19N2O13P3S)

Structural Information

Molecular Formula

SMILES

CC1=C(N(C(=O)NC1=O)COCCOP(=O)(O)OP(=O)(O)OP(=O)(O)O)SC2=CC=CC=C2

InChI

InChI=1S/C14H19N2O13P3S/c1-10-12(17)15-14(18)16(13(10)33-11-5-3-2-4-6-11)9-26-7-8-27-31(22,23)29-32(24,25)28-30(19,20)21/h2-6H,7-9H2,1H3,(H,22,23)(H,24,25)(H,15,17,18)(H2,19,20,21)

InChIKey

JRYKCAQHVWMLLS-UHFFFAOYSA-N

Compound name

[hydroxy-[2-[(5-methyl-2,4-dioxo-6-phenylsulfanylpyrimidin-1-yl)methoxy]ethoxy]phosphoryl] 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]+	548.98934	200.9
[M+Na]+	570.97128	201.6
[M-H]-	546.97478	200.9
[M+NH4]+	566.01588	202.7
[M+K]+	586.94522	203.1
[M+H-H2O]+	530.97932	184.9
[M+HCOO]-	592.98026	225.4
[M+CH3COO]-	606.99591	233.0
[M+Na-2H]-	568.95673	204.5
[M]+	547.98151	207.6
[M]-	547.98261	207.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.98934

200.9

[M+Na]+

570.97128

201.6

[M-H]-

546.97478

200.9

[M+NH4]+

566.01588

202.7

[M+K]+

586.94522

203.1

[M+H-H2O]+

530.97932

184.9

[M+HCOO]-

592.98026

225.4

[M+CH3COO]-

606.99591

233.0

[M+Na-2H]-

568.95673

204.5

[M]+

547.98151

207.6

[M]-

547.98261

207.6

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

Hept-tp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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