PubChemLite - 2-hydroxyethyl-thpp (C14H23N4O8P2S)

Structural Information

Molecular Formula

SMILES

CC1=C(SC(=[N+]1CC2=CN=C(N=C2N)C)C(C)O)CCOP(=O)(O)OP(=O)(O)O

InChI

InChI=1S/C14H22N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)18(8)7-11-6-16-10(3)17-13(11)15/h6,9,19H,4-5,7H2,1-3H3,(H4-,15,16,17,20,21,22,23,24)/p+1

InChIKey

RRUVJGASJONMDY-UHFFFAOYSA-O

Compound name

2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 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]+	470.07848	194.4
[M+Na]+	492.06042	197.3
[M-H]-	468.06392	190.8
[M+NH4]+	487.10502	197.8
[M+K]+	508.03436	190.8
[M+H-H2O]+	452.06846	184.8
[M+HCOO]-	514.06940	212.4
[M+CH3COO]-	528.08505	219.1
[M+Na-2H]-	490.04587	195.0
[M]+	469.07065	196.8
[M]-	469.07175	196.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.07848

194.4

[M+Na]+

492.06042

197.3

[M-H]-

468.06392

190.8

[M+NH4]+

487.10502

197.8

[M+K]+

508.03436

190.8

[M+H-H2O]+

452.06846

184.8

[M+HCOO]-

514.06940

212.4

[M+CH3COO]-

528.08505

219.1

[M+Na-2H]-

490.04587

195.0

[M]+

469.07065

196.8

[M]-

469.07175

196.8

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

2-hydroxyethyl-thpp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe