CID 476993

Bis(sate)ddtmp

Structural Information

Molecular Formula
C18H27N2O9PS2
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2CC[C@H](O2)COP(=O)(OCCSC(=O)C)OCCSC(=O)C
InChI
InChI=1S/C18H27N2O9PS2/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/h10,15-16H,4-9,11H2,1-3H3,(H,19,23,24)/t15-,16+/m0/s1
InChIKey
UEGDYQCEWXOMCL-JKSUJKDBSA-N
Compound name
S-[2-[2-acetylsulfanylethoxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

510.08957 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.09685 206.4
[M+Na]+ 533.07879 209.4
[M-H]- 509.08229 207.7
[M+NH4]+ 528.12339 210.7
[M+K]+ 549.05273 207.9
[M+H-H2O]+ 493.08683 196.7
[M+HCOO]- 555.08777 217.2
[M+CH3COO]- 569.10342 232.8
[M+Na-2H]- 531.06424 201.3
[M]+ 510.08902 216.3
[M]- 510.09012 216.3
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.