CID 23724626

2-methyl-1-hydroxypropyl-thpp

Structural Information

Molecular Formula
C16H27N4O8P2S
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

compound 2d structure
3
Annotation Hits

0
References

0
Patents

497.10248 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.10976 200.7
[M+Na]+ 520.09170 205.5
[M+NH4]+ 515.13630 200.5
[M+K]+ 536.06564 209.6
[M-H]- 496.09520 196.9
[M+Na-2H]- 518.07715 199.7
[M]+ 497.10193 200.0
[M]- 497.10303 200.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.