PubChemLite - Thiamine triphosphate (C12H20N4O10P3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C12H19N4O10P3S/c1-8-11(30-7-16(8)6-10-5-14-9(2)15-12(10)13)3-4-24-28(20,21)26-29(22,23)25-27(17,18)19/h5,7H,3-4,6H2,1-2H3,(H5-,13,14,15,17,18,19,20,21,22,23)/p+1

InChIKey

IWLROWZYZPNOFC-UHFFFAOYSA-O

Compound name

[2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-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]+	506.01858	192.1
[M+Na]+	528.00052	195.6
[M+NH4]+	523.04512	190.7
[M+K]+	543.97446	210.3
[M-H]-	504.00402	186.8
[M+Na-2H]-	525.98597	191.5
[M]+	505.01075	190.6
[M]-	505.01185	190.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.01858

192.1

[M+Na]+

528.00052

195.6

[M+NH4]+

523.04512

190.7

[M+K]+

543.97446

210.3

[M-H]-

504.00402

186.8

[M+Na-2H]-

525.98597

191.5

[M]+

505.01075

190.6

[M]-

505.01185

190.6

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

Thiamine triphosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe