PubChemLite - 3-carboxy-1-hydroxypropylthiamine diphosphate (C16H25N4O10P2S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C16H24N4O10P2S/c1-9-13(5-6-29-32(27,28)30-31(24,25)26)33-16(12(21)3-4-14(22)23)20(9)8-11-7-18-10(2)19-15(11)17/h7,12,21H,3-6,8H2,1-2H3,(H5-,17,18,19,22,23,24,25,26,27,28)/p+1

InChIKey

ZWUKRGPVMMTMAF-UHFFFAOYSA-O

Compound name

4-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[2-[hydroxy(phosphonooxy)phosphoryl]oxyethyl]-4-methyl-1,3-thiazol-3-ium-2-yl]-4-hydroxybutanoic 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]+	528.08394	203.7
[M+Na]+	550.06588	203.9
[M-H]-	526.06938	198.5
[M+NH4]+	545.11048	199.4
[M+K]+	566.03982	198.4
[M+H-H2O]+	510.07392	193.9
[M+HCOO]-	572.07486	217.0
[M+CH3COO]-	586.09051	227.5
[M+Na-2H]-	548.05133	204.1
[M]+	527.07611	206.1
[M]-	527.07721	206.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.08394

203.7

[M+Na]+

550.06588

203.9

[M-H]-

526.06938

198.5

[M+NH4]+

545.11048

199.4

[M+K]+

566.03982

198.4

[M+H-H2O]+

510.07392

193.9

[M+HCOO]-

572.07486

217.0

[M+CH3COO]-

586.09051

227.5

[M+Na-2H]-

548.05133

204.1

[M]+

527.07611

206.1

[M]-

527.07721

206.1

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

3-carboxy-1-hydroxypropylthiamine diphosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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