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: 592
Patents: 340.16745 Da
Monoisotopic Mass: 5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	341.174726	183.9
[M+Na]+	363.156668	186.7
[M-H]-	339.160174	189.3
[M+NH4]+	358.201273	196.3
[M+K]+	379.130608	184.4
[M+H-H2O]+	323.164710	175.0
[M+HCOO]-	385.165651	203.1
[M+CH3COO]-	399.181301	211.4
[M+Na-2H]-	361.142116	183.3
[M]+	340.16690142	187.0
[M]-	340.16799858	187.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe