CID 73557175

117295-96-2

Structural Information

Molecular Formula
C45H72O6
SMILES
CCCCCCCCCCCCC(=O)OCCOC1=CC=C(C=C1)C(C)(C)C2=CC=C(C=C2)OCCOC(=O)CCCCCCCCCCCC
InChI
InChI=1S/C45H72O6/c1-5-7-9-11-13-15-17-19-21-23-25-43(46)50-37-35-48-41-31-27-39(28-32-41)45(3,4)40-29-33-42(34-30-40)49-36-38-51-44(47)26-24-22-20-18-16-14-12-10-8-6-2/h27-34H,5-26,35-38H2,1-4H3
InChIKey
ASFKUPXYDPESIL-UHFFFAOYSA-N
Compound name
2-[4-[2-[4-(2-tridecanoyloxyethoxy)phenyl]propan-2-yl]phenoxy]ethyl tridecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

708.5329 Da
Monoisotopic Mass

15.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.54018 273.0
[M+Na]+ 731.52212 272.4
[M+NH4]+ 726.56672 272.4
[M+K]+ 747.49606 271.7
[M-H]- 707.52562 256.7
[M+Na-2H]- 729.50757 270.3
[M]+ 708.53235 268.7
[M]- 708.53345 268.7
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.