CID 395020

Nsc699183

Structural Information

Molecular Formula
C35H34N2O12S
SMILES
CC(=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/C35H34N2O12S/c1-17(38)28-29(23-12-13-26(44-6)25(43)14-23)24(15-36)35(50)37(30(28)22-10-8-7-9-11-22)34-33(48-21(5)42)32(47-20(4)41)31(46-19(3)40)27(49-34)16-45-18(2)39/h7-14,27,31-34,43H,16H2,1-6H3
InChIKey
PRJVLTCCKCRNFK-UHFFFAOYSA-N
Compound name
[6-[3-acetyl-5-cyano-4-(3-hydroxy-4-methoxyphenyl)-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

706.1832 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.19048 262.2
[M+Na]+ 729.17242 266.0
[M-H]- 705.17592 269.4
[M+NH4]+ 724.21702 256.4
[M+K]+ 745.14636 266.3
[M+H-H2O]+ 689.18046 244.8
[M+HCOO]- 751.18140 264.4
[M+CH3COO]- 765.19705 282.4
[M+Na-2H]- 727.15787 251.9
[M]+ 706.18265 266.8
[M]- 706.18375 266.8
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.