CID 440719

(s)-2-acetamido-6-oxopimelic acid

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

literature stripe

Patent stripe

patents stripe