CID 381225

Nsc667562

Structural Information

Molecular Formula
C38H34N2O10S
SMILES
CC(=O)C1=C(N(C(=S)C(=C1C2=CC=CC3=CC=CC=C32)C#N)C4C(C(C(C(O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C5=CC=CC=C5
InChI
InChI=1S/C38H34N2O10S/c1-20(41)31-32(28-17-11-15-25-12-9-10-16-27(25)28)29(18-39)38(51)40(33(31)26-13-7-6-8-14-26)37-36(49-24(5)45)35(48-23(4)44)34(47-22(3)43)30(50-37)19-46-21(2)42/h6-17,30,34-37H,19H2,1-5H3
InChIKey
XSHJHPPJKCOZEJ-UHFFFAOYSA-N
Compound name
[6-(3-acetyl-5-cyano-4-naphthalen-1-yl-2-phenyl-6-sulfanylidenepyridin-1-yl)-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

710.1934 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.20068 271.0
[M+Na]+ 733.18262 275.6
[M-H]- 709.18612 279.0
[M+NH4]+ 728.22722 266.0
[M+K]+ 749.15656 272.5
[M+H-H2O]+ 693.19066 252.8
[M+HCOO]- 755.19160 272.6
[M+CH3COO]- 769.20725 284.0
[M+Na-2H]- 731.16807 261.8
[M]+ 710.19285 273.7
[M]- 710.19395 273.7
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.