CID 3054108

70886-49-6

Structural Information

Molecular Formula
C33H48O7
SMILES
CCCCCCC(C(=O)OCC)OC1=CC=C(C=C1)OC2=CC(=C(C=C2)OC(CCCCCC)C(=O)OCC)C
InChI
InChI=1S/C33H48O7/c1-6-10-12-14-16-30(32(34)36-8-3)39-27-20-18-26(19-21-27)38-28-22-23-29(25(5)24-28)40-31(33(35)37-9-4)17-15-13-11-7-2/h18-24,30-31H,6-17H2,1-5H3
InChIKey
OJGAFCIRHQKWBM-UHFFFAOYSA-N
Compound name
ethyl 2-[4-[4-(1-ethoxy-1-oxooctan-2-yl)oxy-3-methylphenoxy]phenoxy]octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

556.34 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.34728 244.2
[M+Na]+ 579.32922 243.6
[M-H]- 555.33272 248.0
[M+NH4]+ 574.37382 247.9
[M+K]+ 595.30316 241.5
[M+H-H2O]+ 539.33726 232.8
[M+HCOO]- 601.33820 259.5
[M+CH3COO]- 615.35385 255.5
[M+Na-2H]- 577.31467 235.8
[M]+ 556.33945 256.8
[M]- 556.34055 256.8
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

No patent data available for this compound.