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]+ 557.347276 244.2
[M+Na]+ 579.329218 243.6
[M-H]- 555.332724 248.0
[M+NH4]+ 574.373823 247.9
[M+K]+ 595.303158 241.5
[M+H-H2O]+ 539.337260 232.8
[M+HCOO]- 601.338201 259.5
[M+CH3COO]- 615.353851 255.5
[M+Na-2H]- 577.314666 235.8
[M]+ 556.33945142 256.8
[M]- 556.34054858 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.