CID 62231451

2-(dihexylcarbamoyl)acetic acid

Structural Information

Molecular Formula

C₁₅H₂₉NO₃

SMILES

CCCCCCN(CCCCCC)C(=O)CC(=O)O

InChI

InChI=1S/C15H29NO3/c1-3-5-7-9-11-16(12-10-8-6-4-2)14(17)13-15(18)19/h3-13H2,1-2H3,(H,18,19)

InChIKey

AIHQUMSKDDENBY-UHFFFAOYSA-N

Compound name

3-(dihexylamino)-3-oxopropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 271.21475 Da
Monoisotopic Mass: 4.1
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]+	272.22203	171.8
[M+Na]+	294.20397	174.3
[M-H]-	270.20747	170.6
[M+NH4]+	289.24857	187.7
[M+K]+	310.17791	173.4
[M+H-H2O]+	254.21201	165.1
[M+HCOO]-	316.21295	191.8
[M+CH3COO]-	330.22860	205.1
[M+Na-2H]-	292.18942	170.5
[M]+	271.21420	176.6
[M]-	271.21530	176.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe