CID 165359999

Dtxsid601335650

Structural Information

Molecular Formula
C39H46N2O12
SMILES
CC(C1OCC2(CO1)COC(OC2)C(COC(=O)/C(=C/C3=CC(=C(C=C3)OC)OC)/C#N)(C)C)(COC(=O)/C(=C/C4=CC(=C(C=C4)OC)OC)/C#N)C
InChI
InChI=1S/C39H46N2O12/c1-37(2,19-48-33(42)27(17-40)13-25-9-11-29(44-5)31(15-25)46-7)35-50-21-39(22-51-35)23-52-36(53-24-39)38(3,4)20-49-34(43)28(18-41)14-26-10-12-30(45-6)32(16-26)47-8/h9-16,35-36H,19-24H2,1-8H3/b27-13+,28-14+
InChIKey
PLJNMVSXXDHWOT-OCHFTUDZSA-N
Compound name
[2-[3-[1-[(E)-2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxy-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] (E)-2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

734.30505 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.31233 249.7
[M+Na]+ 757.29427 253.7
[M+NH4]+ 752.33887 245.1
[M+K]+ 773.26821 293.8
[M-H]- 733.29777 241.7
[M+Na-2H]- 755.27972 303.3
[M]+ 734.30450 246.7
[M]- 734.30560 246.7
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.