CID 6447515

Sungard b

Structural Information

Molecular Formula
C31H38O8
SMILES
CCCCC(CC)C(=O)OCC(COC(=O)/C=C/C1=CC=C(C=C1)OC)OC(=O)/C=C/C2=CC=C(C=C2)OC
InChI
InChI=1S/C31H38O8/c1-5-7-8-25(6-2)31(34)38-22-28(39-30(33)20-14-24-11-17-27(36-4)18-12-24)21-37-29(32)19-13-23-9-15-26(35-3)16-10-23/h9-20,25,28H,5-8,21-22H2,1-4H3/b19-13+,20-14+
InChIKey
WUOWZVFFBAMVAU-IWGRKNQJSA-N
Compound name
2,3-bis[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy]propyl 2-ethylhexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

538.25665 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.26393 233.8
[M+Na]+ 561.24587 233.8
[M-H]- 537.24937 237.9
[M+NH4]+ 556.29047 237.8
[M+K]+ 577.21981 231.7
[M+H-H2O]+ 521.25391 223.0
[M+HCOO]- 583.25485 249.8
[M+CH3COO]- 597.27050 247.7
[M+Na-2H]- 559.23132 226.4
[M]+ 538.25610 243.8
[M]- 538.25720 243.8
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

patents stripe