CID 6455081

65242-72-0

Structural Information

Molecular Formula
C28H38O4
SMILES
CCCCCC[C@H](C)OC(=O)C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)OCCCCCC
InChI
InChI=1S/C28H38O4/c1-4-6-8-10-12-22(3)32-28(30)25-15-13-23(14-16-25)27(29)24-17-19-26(20-18-24)31-21-11-9-7-5-2/h13-20,22H,4-12,21H2,1-3H3/t22-/m0/s1
InChIKey
ATPGHKPPEFHGKX-QFIPXVFZSA-N
Compound name
[(2S)-octan-2-yl] 4-(4-hexoxybenzoyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.277 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.28428 214.7
[M+Na]+ 461.26622 216.3
[M-H]- 437.26972 219.2
[M+NH4]+ 456.31082 223.5
[M+K]+ 477.24016 212.1
[M+H-H2O]+ 421.27426 204.6
[M+HCOO]- 483.27520 232.3
[M+CH3COO]- 497.29085 234.0
[M+Na-2H]- 459.25167 210.1
[M]+ 438.27645 221.7
[M]- 438.27755 221.7
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.