CID 216518

37419-58-2

Structural Information

Molecular Formula
C20H18N4O6S2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(COC(=O)C3=CC=CS3)OC(=O)C4=CC=CS4
InChI
InChI=1S/C20H18N4O6S2/c1-22-16-15(17(25)23(2)20(22)28)24(11-21-16)9-12(30-19(27)14-6-4-8-32-14)10-29-18(26)13-5-3-7-31-13/h3-8,11-12H,9-10H2,1-2H3
InChIKey
IIEXVOUMGZOGQU-UHFFFAOYSA-N
Compound name
[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-(thiophene-2-carbonyloxy)propyl] thiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.06677 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.07405 208.6
[M+Na]+ 497.05599 220.7
[M-H]- 473.05949 218.1
[M+NH4]+ 492.10059 219.2
[M+K]+ 513.02993 217.3
[M+H-H2O]+ 457.06403 203.5
[M+HCOO]- 519.06497 221.5
[M+CH3COO]- 533.08062 227.8
[M+Na-2H]- 495.04144 203.2
[M]+ 474.06622 222.8
[M]- 474.06732 222.8
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.