PubChemLite - 2-methyl-1-hydroxypropyl-thpp (C16H27N4O8P2S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C16H26N4O8P2S/c1-9(2)14(21)16-20(8-12-7-18-11(4)19-15(12)17)10(3)13(31-16)5-6-27-30(25,26)28-29(22,23)24/h7,9,14,21H,5-6,8H2,1-4H3,(H4-,17,18,19,22,23,24,25,26)/p+1

InChIKey

SSYCSHKTIOHFEZ-UHFFFAOYSA-O

Compound name

2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxy-2-methylpropyl)-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]+	498.10976	202.0
[M+Na]+	520.09170	203.7
[M-H]-	496.09520	198.3
[M+NH4]+	515.13630	204.2
[M+K]+	536.06564	197.6
[M+H-H2O]+	480.09974	192.4
[M+HCOO]-	542.10068	218.5
[M+CH3COO]-	556.11633	225.6
[M+Na-2H]-	518.07715	201.1
[M]+	497.10193	204.6
[M]-	497.10303	204.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.10976

202.0

[M+Na]+

520.09170

203.7

[M-H]-

496.09520

198.3

[M+NH4]+

515.13630

204.2

[M+K]+

536.06564

197.6

[M+H-H2O]+

480.09974

192.4

[M+HCOO]-

542.10068

218.5

[M+CH3COO]-

556.11633

225.6

[M+Na-2H]-

518.07715

201.1

[M]+

497.10193

204.6

[M]-

497.10303

204.6

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

2-methyl-1-hydroxypropyl-thpp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe