CID 3024204

2-octyldodecyl octanoate

Structural Information

Molecular Formula

C₂₈H₅₆O₂

SMILES

CCCCCCCCCCC(CCCCCCCC)COC(=O)CCCCCCC

InChI

InChI=1S/C28H56O2/c1-4-7-10-13-15-16-19-21-24-27(23-20-18-14-11-8-5-2)26-30-28(29)25-22-17-12-9-6-3/h27H,4-26H2,1-3H3

InChIKey

BQICHPILIPUDHG-UHFFFAOYSA-N

Compound name

2-octyldodecyl octanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 424.42804 Da
Monoisotopic Mass: 12.7
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]+	425.435316	224.4
[M+Na]+	447.417258	222.4
[M-H]-	423.420764	220.6
[M+NH4]+	442.461863	225.4
[M+K]+	463.391198	217.7
[M+H-H2O]+	407.425300	215.9
[M+HCOO]-	469.426241	233.0
[M+CH3COO]-	483.441891	236.6
[M+Na-2H]-	445.402706	217.2
[M]+	424.42749142	234.9
[M]-	424.42858858	234.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe