CID 23724627

2-methyl-1-hydroxybutyl-thpp

Structural Information

Molecular Formula
C17H29N4O8P2S
SMILES
CC[C@H](C)C(C1=[N+](C(=C(S1)CCOP(=O)(O)OP(=O)(O)O)C)CC2=CN=C(N=C2N)C)O
InChI
InChI=1S/C17H28N4O8P2S/c1-5-10(2)15(22)17-21(9-13-8-19-12(4)20-16(13)18)11(3)14(32-17)6-7-28-31(26,27)29-30(23,24)25/h8,10,15,22H,5-7,9H2,1-4H3,(H4-,18,19,20,23,24,25,26,27)/p+1/t10-,15?/m0/s1
InChIKey
CUBSXOWPMAOFDG-MYHCZTBNSA-O
Compound name
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[(2S)-1-hydroxy-2-methylbutyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

511.11813 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.12541 204.6
[M+Na]+ 534.10735 209.2
[M+NH4]+ 529.15195 204.3
[M+K]+ 550.08129 213.1
[M-H]- 510.11085 200.8
[M+Na-2H]- 532.09280 203.4
[M]+ 511.11758 203.9
[M]- 511.11868 203.9
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.