CID 474893

Bis(mesate)ddcmp

Structural Information

Molecular Formula
C17H26N3O8PS2
SMILES
CC(=O)SCCOP(=O)(OCCSC(=O)C)OC[C@@H]1CC[C@@H](O1)N2C=CC(=NC2=O)N
InChI
InChI=1S/C17H26N3O8PS2/c1-12(21)30-9-7-25-29(24,26-8-10-31-13(2)22)27-11-14-3-4-16(28-14)20-6-5-15(18)19-17(20)23/h5-6,14,16H,3-4,7-11H2,1-2H3,(H2,18,19,23)/t14-,16+/m0/s1
InChIKey
NDOUUFSLLRPBAL-GOEBONIOSA-N
Compound name
S-[2-[2-acetylsulfanylethoxy-[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

495.0899 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.09718 204.0
[M+Na]+ 518.07912 206.4
[M-H]- 494.08262 205.9
[M+NH4]+ 513.12372 208.9
[M+K]+ 534.05306 205.3
[M+H-H2O]+ 478.08716 193.6
[M+HCOO]- 540.08810 216.6
[M+CH3COO]- 554.10375 234.0
[M+Na-2H]- 516.06457 199.7
[M]+ 495.08935 212.5
[M]- 495.09045 212.5
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.