CID 71300708

Tridecanoic acid, 1,1'-((1-methylethylidene)bis(4,1-phenyleneoxy-2,1-ethanediyloxy-2,1-ethanediyl)) ester

Structural Information

Molecular Formula
C49H80O8
SMILES
CCCCCCCCCCCCC(=O)OCCOCCOC1=CC=C(C=C1)C(C)(C)C2=CC=C(C=C2)OCCOCCOC(=O)CCCCCCCCCCCC
InChI
InChI=1S/C49H80O8/c1-5-7-9-11-13-15-17-19-21-23-25-47(50)56-41-37-52-35-39-54-45-31-27-43(28-32-45)49(3,4)44-29-33-46(34-30-44)55-40-36-53-38-42-57-48(51)26-24-22-20-18-16-14-12-10-8-6-2/h27-34H,5-26,35-42H2,1-4H3
InChIKey
GJILMYBSXISKJI-UHFFFAOYSA-N
Compound name
2-[2-[4-[2-[4-[2-(2-tridecanoyloxyethoxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethyl tridecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

796.5853 Da
Monoisotopic Mass

15.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 797.59258 266.4
[M+Na]+ 819.57452 272.6
[M-H]- 795.57802 254.6
[M+NH4]+ 814.61912 274.1
[M+K]+ 835.54846 272.7
[M+H-H2O]+ 779.58256 268.4
[M+HCOO]- 841.58350 280.5
[M+CH3COO]- 855.59915 297.9
[M+Na-2H]- 817.55997 249.8
[M]+ 796.58475 270.2
[M]- 796.58585 270.2
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.