CID 381220

Nsc667557

Structural Information

Molecular Formula
C34H31ClN2O10S
SMILES
CC(=O)C1=C(N(C(=S)C(=C1C2=CC=C(C=C2)Cl)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/C34H31ClN2O10S/c1-17(38)27-28(22-11-13-24(35)14-12-22)25(15-36)34(48)37(29(27)23-9-7-6-8-10-23)33-32(46-21(5)42)31(45-20(4)41)30(44-19(3)40)26(47-33)16-43-18(2)39/h6-14,26,30-33H,16H2,1-5H3
InChIKey
VYOCBGNYQDEVBJ-UHFFFAOYSA-N
Compound name
[6-[3-acetyl-4-(4-chlorophenyl)-5-cyano-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

694.1388 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.14608 257.2
[M+Na]+ 717.12802 263.4
[M-H]- 693.13152 266.1
[M+NH4]+ 712.17262 253.9
[M+K]+ 733.10196 260.9
[M+H-H2O]+ 677.13606 241.0
[M+HCOO]- 739.13700 257.4
[M+CH3COO]- 753.15265 278.6
[M+Na-2H]- 715.11347 247.4
[M]+ 694.13825 263.0
[M]- 694.13935 263.0
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.