CID 23125870

583036-30-0

Structural Information

Molecular Formula
C21H24O4
SMILES
CCC(CC(CC)OC(=O)C1=CC=CC=C1)OC(=O)C2=CC=CC=C2
InChI
InChI=1S/C21H24O4/c1-3-18(24-20(22)16-11-7-5-8-12-16)15-19(4-2)25-21(23)17-13-9-6-10-14-17/h5-14,18-19H,3-4,15H2,1-2H3
InChIKey
ASFLIXVTLOHGHE-UHFFFAOYSA-N
Compound name
5-benzoyloxyheptan-3-yl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

562
Patents

340.16745 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.17473 183.9
[M+Na]+ 363.15667 186.7
[M-H]- 339.16017 189.3
[M+NH4]+ 358.20127 196.3
[M+K]+ 379.13061 184.4
[M+H-H2O]+ 323.16471 175.0
[M+HCOO]- 385.16565 203.1
[M+CH3COO]- 399.18130 211.4
[M+Na-2H]- 361.14212 183.3
[M]+ 340.16690 187.0
[M]- 340.16800 187.0
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