PubChemLite - Pyrithiamine pyrophosphate (C14H21N4O7P2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C14H20N4O7P2/c1-10-12(5-7-24-27(22,23)25-26(19,20)21)4-3-6-18(10)9-13-8-16-11(2)17-14(13)15/h3-4,6,8H,5,7,9H2,1-2H3,(H4-,15,16,17,19,20,21,22,23)/p+1

InChIKey

ZHKSTKOYQKNDSJ-UHFFFAOYSA-O

Compound name

2-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-methylpyridin-1-ium-3-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]+	420.09584	195.9
[M+Na]+	442.07778	200.5
[M-H]-	418.08128	193.2
[M+NH4]+	437.12238	199.7
[M+K]+	458.05172	193.4
[M+H-H2O]+	402.08582	184.6
[M+HCOO]-	464.08676	219.3
[M+CH3COO]-	478.10241	213.7
[M+Na-2H]-	440.06323	199.9
[M]+	419.08801	197.1
[M]-	419.08911	197.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.09584

195.9

[M+Na]+

442.07778

200.5

[M-H]-

418.08128

193.2

[M+NH4]+

437.12238

199.7

[M+K]+

458.05172

193.4

[M+H-H2O]+

402.08582

184.6

[M+HCOO]-

464.08676

219.3

[M+CH3COO]-

478.10241

213.7

[M+Na-2H]-

440.06323

199.9

[M]+

419.08801

197.1

[M]-

419.08911

197.1

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

Pyrithiamine pyrophosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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