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 246.5
[M+Na]+ 757.29427 250.5
[M-H]- 733.29777 251.5
[M+NH4]+ 752.33887 241.3
[M+K]+ 773.26821 249.5
[M+H-H2O]+ 717.30231 228.6
[M+HCOO]- 779.30325 244.9
[M+CH3COO]- 793.31890 279.5
[M+Na-2H]- 755.27972 242.8
[M]+ 734.30450 243.7
[M]- 734.30560 243.7
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.