CID 3004305

Nsc643914

Structural Information

Molecular Formula
C40H36N2O9S
SMILES
CCOC(=O)C1=C(N(C(=S)NC1C2=CC=CC=C2)C3C(C(C(O3)COC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6)C
InChI
InChI=1S/C40H36N2O9S/c1-3-47-39(46)31-25(2)42(40(52)41-32(31)26-16-8-4-9-17-26)35-34(51-38(45)29-22-14-7-15-23-29)33(50-37(44)28-20-12-6-13-21-28)30(49-35)24-48-36(43)27-18-10-5-11-19-27/h4-23,30,32-35H,3,24H2,1-2H3,(H,41,52)
InChIKey
ZPNAQXQDBOOYCV-UHFFFAOYSA-N
Compound name
ethyl 3-[3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

720.2142 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.22148 265.1
[M+Na]+ 743.20342 263.7
[M-H]- 719.20692 278.5
[M+NH4]+ 738.24802 257.5
[M+K]+ 759.17736 261.9
[M+H-H2O]+ 703.21146 252.1
[M+HCOO]- 765.21240 269.2
[M+CH3COO]- 779.22805 275.1
[M+Na-2H]- 741.18887 255.4
[M]+ 720.21365 267.9
[M]- 720.21475 267.9
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.