CID 3018459

Myristylmyristate

Structural Information

Molecular Formula

C₂₈H₅₆O₂

SMILES

CCCCCCCCCCCCCCC(CCCCCCCCCCCC)C(=O)O

InChI

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

InChIKey

WTACYDSQHWXANE-UHFFFAOYSA-N

Compound name

2-dodecylhexadecanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28347
Patents: 424.42804 Da
Monoisotopic Mass: 12.9
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	224.1
[M+Na]+	447.417258	221.6
[M-H]-	423.420764	218.8
[M+NH4]+	442.461863	222.0
[M+K]+	463.391198	215.9
[M+H-H2O]+	407.425300	215.8
[M+HCOO]-	469.426241	230.1
[M+CH3COO]-	483.441891	234.6
[M+Na-2H]-	445.402706	216.5
[M]+	424.42749142	232.7
[M]-	424.42858858	232.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe