PubChemLite - 2-acetyl-3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-(4,6,6-trihydroxy-3,5-dioxa-4,6-diphosphahex-1-yl)thiazolium inner salt p,p'-dioxide (C14H21N4O8P2S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C14H20N4O8P2S/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/h6H,4-5,7H2,1-3H3,(H4-,15,16,17,20,21,22,23,24)/p+1

InChIKey

GYRGKLZCJRVYRV-UHFFFAOYSA-O

Compound name

2-[2-acetyl-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-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]+	468.06282	193.1
[M+Na]+	490.04476	196.8
[M-H]-	466.04826	190.9
[M+NH4]+	485.08936	197.2
[M+K]+	506.01870	190.4
[M+H-H2O]+	450.05280	183.4
[M+HCOO]-	512.05374	212.8
[M+CH3COO]-	526.06939	220.2
[M+Na-2H]-	488.03021	194.1
[M]+	467.05499	196.7
[M]-	467.05609	196.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.06282

193.1

[M+Na]+

490.04476

196.8

[M-H]-

466.04826

190.9

[M+NH4]+

485.08936

197.2

[M+K]+

506.01870

190.4

[M+H-H2O]+

450.05280

183.4

[M+HCOO]-

512.05374

212.8

[M+CH3COO]-

526.06939

220.2

[M+Na-2H]-

488.03021

194.1

[M]+

467.05499

196.7

[M]-

467.05609

196.7

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

2-acetyl-3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-(4,6,6-trihydroxy-3,5-dioxa-4,6-diphosphahex-1-yl)thiazolium inner salt p,p'-dioxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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