CID 440321

N-acetyl-ll-2,6-diaminopimelate(1-)

Structural Information

Molecular Formula
C9H16N2O5
SMILES
CC(=O)N[C@@H](CCC[C@@H](C(=O)O)N)C(=O)O
InChI
InChI=1S/C9H16N2O5/c1-5(12)11-7(9(15)16)4-2-3-6(10)8(13)14/h6-7H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t6-,7-/m0/s1
InChIKey
KYVLWJXMCBZDRL-BQBZGAKWSA-N
Compound name
(2S,6S)-2-acetamido-6-aminoheptanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1
Patents

232.10593 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.11321 153.2
[M+Na]+ 255.09515 156.0
[M-H]- 231.09865 149.7
[M+NH4]+ 250.13975 168.0
[M+K]+ 271.06909 156.3
[M+H-H2O]+ 215.10319 147.1
[M+HCOO]- 277.10413 171.1
[M+CH3COO]- 291.11978 192.4
[M+Na-2H]- 253.08060 150.7
[M]+ 232.10538 150.7
[M]- 232.10648 150.7
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