CID 488970

Bis(mesate)d4tmp

Structural Information

Molecular Formula
C18H25N2O9PS2
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP(=O)(OCCSC(=O)C)OCCSC(=O)C
InChI
InChI=1S/C18H25N2O9PS2/c1-12-10-20(18(24)19-17(12)23)16-5-4-15(29-16)11-28-30(25,26-6-8-31-13(2)21)27-7-9-32-14(3)22/h4-5,10,15-16H,6-9,11H2,1-3H3,(H,19,23,24)/t15-,16+/m0/s1
InChIKey
AFYBJXZRTAPZHV-JKSUJKDBSA-N
Compound name
S-[2-[2-acetylsulfanylethoxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyethyl] ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

508.0739 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.08118 206.2
[M+Na]+ 531.06312 210.2
[M-H]- 507.06662 208.0
[M+NH4]+ 526.10772 210.7
[M+K]+ 547.03706 208.5
[M+H-H2O]+ 491.07116 196.3
[M+HCOO]- 553.07210 218.4
[M+CH3COO]- 567.08775 232.4
[M+Na-2H]- 529.04857 201.7
[M]+ 508.07335 217.3
[M]- 508.07445 217.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.