CID 46936985

(2s)-2,8-diaminooctanoic acid

Structural Information

Molecular Formula

C₈H₁₈N₂O₂

SMILES

C(CCCN)CC[C@@H](C(=O)O)N

InChI

InChI=1S/C8H18N2O2/c9-6-4-2-1-3-5-7(10)8(11)12/h7H,1-6,9-10H2,(H,11,12)/t7-/m0/s1

InChIKey

KMPBBRFCAYFTMR-ZETCQYMHSA-N

Compound name

(2S)-2,8-diaminooctanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 70
Patents: 174.13683 Da
Monoisotopic Mass: -3.2
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]+	175.144106	142.7
[M+Na]+	197.126048	146.6
[M-H]-	173.129554	140.0
[M+NH4]+	192.170653	160.9
[M+K]+	213.099988	145.5
[M+H-H2O]+	157.134090	136.8
[M+HCOO]-	219.135031	163.7
[M+CH3COO]-	233.150681	184.0
[M+Na-2H]-	195.111496	143.7
[M]+	174.13628142	139.9
[M]-	174.13737858	139.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe