CID 3056555

N-dodecyl-3,6-endoxohexahydro-phthalamic acid

Structural Information

Molecular Formula

C₂₀H₃₅NO₄

SMILES

CCCCCCCCCCCCNC(=O)C1C2CCC(C1C(=O)O)O2

InChI

InChI=1S/C20H35NO4/c1-2-3-4-5-6-7-8-9-10-11-14-21-19(22)17-15-12-13-16(25-15)18(17)20(23)24/h15-18H,2-14H2,1H3,(H,21,22)(H,23,24)

InChIKey

AQAASXAXUUOAFW-UHFFFAOYSA-N

Compound name

3-(dodecylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 353.25662 Da
Monoisotopic Mass: 4.9
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]+	354.263896	194.1
[M+Na]+	376.245838	195.3
[M-H]-	352.249344	194.1
[M+NH4]+	371.290443	209.7
[M+K]+	392.219778	192.7
[M+H-H2O]+	336.253880	188.5
[M+HCOO]-	398.254821	209.1
[M+CH3COO]-	412.270471	216.6
[M+Na-2H]-	374.231286	190.4
[M]+	353.25607142	197.4
[M]-	353.25716858	197.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe