CID 151065422

Dtxsid701335065

Structural Information

Molecular Formula
C14H22N2O8
SMILES
C(CCNC(=O)CCC(=O)O)C[C@@H](C(=O)O)NC(=O)CCC(=O)O
InChI
InChI=1S/C14H22N2O8/c17-10(4-6-12(19)20)15-8-2-1-3-9(14(23)24)16-11(18)5-7-13(21)22/h9H,1-8H2,(H,15,17)(H,16,18)(H,19,20)(H,21,22)(H,23,24)/t9-/m0/s1
InChIKey
MHAMZHVVWUPVFE-VIFPVBQESA-N
Compound name
(2S)-2,6-bis(3-carboxypropanoylamino)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

346.1376 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.14488 178.1
[M+Na]+ 369.12682 178.2
[M-H]- 345.13032 194.5
[M+NH4]+ 364.17142 192.6
[M+K]+ 385.10076 178.4
[M+H-H2O]+ 329.13486 170.8
[M+HCOO]- 391.13580 187.0
[M+CH3COO]- 405.15145 211.1
[M+Na-2H]- 367.11227 173.3
[M]+ 346.13705 182.1
[M]- 346.13815 182.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.