CID 395021

Nsc699178

Structural Information

Molecular Formula
C36H36N2O13S
SMILES
CCOC(=O)C1=C(N(C(=S)C(=C1C2=CC(=C(C=C2)OC)O)C#N)C3C(C(C(C(O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C4=CC=CC=C4
InChI
InChI=1S/C36H36N2O13S/c1-7-46-36(44)29-28(23-13-14-26(45-6)25(43)15-23)24(16-37)35(52)38(30(29)22-11-9-8-10-12-22)34-33(50-21(5)42)32(49-20(4)41)31(48-19(3)40)27(51-34)17-47-18(2)39/h8-15,27,31-34,43H,7,17H2,1-6H3
InChIKey
DQTQKTXDXCJSGT-UHFFFAOYSA-N
Compound name
ethyl 5-cyano-4-(3-hydroxy-4-methoxyphenyl)-2-phenyl-6-sulfanylidene-1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

736.1938 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.20108 266.7
[M+Na]+ 759.18302 269.5
[M-H]- 735.18652 273.6
[M+NH4]+ 754.22762 259.6
[M+K]+ 775.15696 270.8
[M+H-H2O]+ 719.19106 249.0
[M+HCOO]- 781.19200 268.7
[M+CH3COO]- 795.20765 286.1
[M+Na-2H]- 757.16847 256.7
[M]+ 736.19325 272.6
[M]- 736.19435 272.6
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.