CID 440719

L-2-acetamido-6-oxopimelate

Structural Information

Molecular Formula
C9H13NO6
SMILES
CC(=O)N[C@@H](CCCC(=O)C(=O)O)C(=O)O
InChI
InChI=1S/C9H13NO6/c1-5(11)10-6(8(13)14)3-2-4-7(12)9(15)16/h6H,2-4H2,1H3,(H,10,11)(H,13,14)(H,15,16)/t6-/m0/s1
InChIKey
RVHKMLVNOXVQRH-LURJTMIESA-N
Compound name
(2S)-2-acetamido-6-oxoheptanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

8
Patents

231.07428 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.08156 149.2
[M+Na]+ 254.06350 153.2
[M-H]- 230.06700 146.3
[M+NH4]+ 249.10810 164.7
[M+K]+ 270.03744 153.6
[M+H-H2O]+ 214.07154 143.7
[M+HCOO]- 276.07248 167.3
[M+CH3COO]- 290.08813 188.9
[M+Na-2H]- 252.04895 147.9
[M]+ 231.07373 149.5
[M]- 231.07483 149.5
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

patents stripe