CID 380650

Nsc666326

Structural Information

Molecular Formula
C29H32N2O10S
SMILES
CCC1=CC(=C(C(=S)N1C2C(C(C(C(O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C#N)C3=CC=C(C=C3)OC
InChI
InChI=1S/C29H32N2O10S/c1-7-20-12-22(19-8-10-21(36-6)11-9-19)23(13-30)29(42)31(20)28-27(40-18(5)35)26(39-17(4)34)25(38-16(3)33)24(41-28)14-37-15(2)32/h8-12,24-28H,7,14H2,1-6H3
InChIKey
REFVWXOGQQFDSV-UHFFFAOYSA-N
Compound name
[3,4,5-triacetyloxy-6-[3-cyano-6-ethyl-4-(4-methoxyphenyl)-2-sulfanylidenepyridin-1-yl]oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

600.1778 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.18508 236.8
[M+Na]+ 623.16702 242.4
[M-H]- 599.17052 243.3
[M+NH4]+ 618.21162 236.5
[M+K]+ 639.14096 241.9
[M+H-H2O]+ 583.17506 220.5
[M+HCOO]- 645.17600 241.9
[M+CH3COO]- 659.19165 265.2
[M+Na-2H]- 621.15247 228.4
[M]+ 600.17725 242.0
[M]- 600.17835 242.0
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.