CID 5497016

3-(1-aminoethyl)nonanedioic acid

Structural Information

Molecular Formula
C11H21NO4
SMILES
C[C@@H]([C@@H](CCCCCC(=O)O)CC(=O)O)N
InChI
InChI=1S/C11H21NO4/c1-8(12)9(7-11(15)16)5-3-2-4-6-10(13)14/h8-9H,2-7,12H2,1H3,(H,13,14)(H,15,16)/t8-,9-/m0/s1
InChIKey
NHQUUILSXUJSSP-IUCAKERBSA-N
Compound name
(3S)-3-[(1S)-1-aminoethyl]nonanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.14706 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.154336 157.5
[M+Na]+ 254.136278 160.4
[M-H]- 230.139784 153.6
[M+NH4]+ 249.180883 173.0
[M+K]+ 270.110218 159.5
[M+H-H2O]+ 214.144320 151.8
[M+HCOO]- 276.145261 174.4
[M+CH3COO]- 290.160911 191.3
[M+Na-2H]- 252.121726 154.9
[M]+ 231.14651142 156.7
[M]- 231.14760858 156.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.