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]+ 232.15434 157.5
[M+Na]+ 254.13628 160.4
[M-H]- 230.13978 153.6
[M+NH4]+ 249.18088 173.0
[M+K]+ 270.11022 159.5
[M+H-H2O]+ 214.14432 151.8
[M+HCOO]- 276.14526 174.4
[M+CH3COO]- 290.16091 191.3
[M+Na-2H]- 252.12173 154.9
[M]+ 231.14651 156.7
[M]- 231.14761 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.