CID 7019830

113231-05-3

Structural Information

Molecular Formula
C10H18N2O6
SMILES
C(CCN)C[C@@H](C(=O)O)N(CC(=O)O)CC(=O)O
InChI
InChI=1S/C10H18N2O6/c11-4-2-1-3-7(10(17)18)12(5-8(13)14)6-9(15)16/h7H,1-6,11H2,(H,13,14)(H,15,16)(H,17,18)/t7-/m0/s1
InChIKey
SYFQYGMJENQVQT-ZETCQYMHSA-N
Compound name
(2S)-6-amino-2-[bis(carboxymethyl)amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

541
Patents

262.1165 Da
Monoisotopic Mass

-5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.123776 159.2
[M+Na]+ 285.105718 161.3
[M-H]- 261.109224 155.4
[M+NH4]+ 280.150323 172.6
[M+K]+ 301.079658 162.0
[M+H-H2O]+ 245.113760 152.6
[M+HCOO]- 307.114701 177.0
[M+CH3COO]- 321.130351 198.3
[M+Na-2H]- 283.091166 156.4
[M]+ 262.11595142 158.6
[M]- 262.11704858 158.6
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

patents stripe