CID 86978

Octadecyl hydrogen phthalate

Structural Information

Molecular Formula

C₂₆H₄₂O₄

SMILES

CCCCCCCCCCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)O

InChI

InChI=1S/C26H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-30-26(29)24-21-18-17-20-23(24)25(27)28/h17-18,20-21H,2-16,19,22H2,1H3,(H,27,28)

InChIKey

GXXNMQBOGJLFAY-UHFFFAOYSA-N

Compound name

2-octadecoxycarbonylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 400
Patents: 418.30832 Da
Monoisotopic Mass: 10.7
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]+	419.315596	212.2
[M+Na]+	441.297538	212.5
[M-H]-	417.301044	211.4
[M+NH4]+	436.342143	221.5
[M+K]+	457.271478	207.6
[M+H-H2O]+	401.305580	203.2
[M+HCOO]-	463.306521	228.7
[M+CH3COO]-	477.322171	227.8
[M+Na-2H]-	439.282986	207.6
[M]+	418.30777142	219.7
[M]-	418.30886858	219.7

Literature stripe

literature stripe

Patent stripe

patents stripe