CID 3053407

69915-63-5

Structural Information

Molecular Formula

C₁₆H₂₉NO₃

SMILES

CC(C)CCCC1CCC(CC1)(C)C(=O)NCC(=O)O

InChI

InChI=1S/C16H29NO3/c1-12(2)5-4-6-13-7-9-16(3,10-8-13)15(20)17-11-14(18)19/h12-13H,4-11H2,1-3H3,(H,17,20)(H,18,19)

InChIKey

LLAASQKFSUNJPU-UHFFFAOYSA-N

Compound name

2-[[1-methyl-4-(4-methylpentyl)cyclohexanecarbonyl]amino]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 283.21475 Da
Monoisotopic Mass: 4.2
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]+	284.222026	171.5
[M+Na]+	306.203968	173.2
[M-H]-	282.207474	172.0
[M+NH4]+	301.248573	188.0
[M+K]+	322.177908	171.6
[M+H-H2O]+	266.212010	166.0
[M+HCOO]-	328.212951	186.9
[M+CH3COO]-	342.228601	203.0
[M+Na-2H]-	304.189416	169.8
[M]+	283.21420142	168.7
[M]-	283.21529858	168.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe