CID 3017505

64240-64-8

Structural Information

Molecular Formula
C28H38O5
SMILES
CCCCCCC(C)OC(=O)C1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)OCCCCCC
InChI
InChI=1S/C28H38O5/c1-4-6-8-10-12-22(3)32-27(29)23-15-19-26(20-16-23)33-28(30)24-13-17-25(18-14-24)31-21-11-9-7-5-2/h13-20,22H,4-12,21H2,1-3H3
InChIKey
PLGPDUBTEHIWRH-UHFFFAOYSA-N
Compound name
(4-octan-2-yloxycarbonylphenyl) 4-hexoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1245
Patents

454.2719 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.27918 217.8
[M+Na]+ 477.26112 219.3
[M-H]- 453.26462 222.3
[M+NH4]+ 472.30572 225.9
[M+K]+ 493.23506 215.9
[M+H-H2O]+ 437.26916 207.5
[M+HCOO]- 499.27010 235.6
[M+CH3COO]- 513.28575 235.3
[M+Na-2H]- 475.24657 213.4
[M]+ 454.27135 226.1
[M]- 454.27245 226.1
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