CID 385425

Nsc676605

Structural Information

Molecular Formula
C35H36N2O11S
SMILES
CC(=O)C1=C(N(C(=C(C1C2=CC=C(C=C2)OC)C#N)S)C3C(C(C(C(O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C4=CC=CC=C4
InChI
InChI=1S/C35H36N2O11S/c1-18(38)28-29(23-12-14-25(43-6)15-13-23)26(16-36)35(49)37(30(28)24-10-8-7-9-11-24)34-33(47-22(5)42)32(46-21(4)41)31(45-20(3)40)27(48-34)17-44-19(2)39/h7-15,27,29,31-34,49H,17H2,1-6H3
InChIKey
WYVFDWPBTOGGCO-UHFFFAOYSA-N
Compound name
[6-[3-acetyl-5-cyano-4-(4-methoxyphenyl)-2-phenyl-6-sulfanyl-4H-pyridin-1-yl]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

692.204 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.21128 258.8
[M+Na]+ 715.19322 262.1
[M-H]- 691.19672 266.7
[M+NH4]+ 710.23782 254.1
[M+K]+ 731.16716 262.1
[M+H-H2O]+ 675.20126 241.3
[M+HCOO]- 737.20220 261.0
[M+CH3COO]- 751.21785 281.2
[M+Na-2H]- 713.17867 248.5
[M]+ 692.20345 263.0
[M]- 692.20455 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.