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

0
Patents

232.10593 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.113206 153.2
[M+Na]+ 255.095148 156.0
[M-H]- 231.098654 149.7
[M+NH4]+ 250.139753 168.0
[M+K]+ 271.069088 156.3
[M+H-H2O]+ 215.103190 147.1
[M+HCOO]- 277.104131 171.1
[M+CH3COO]- 291.119781 192.4
[M+Na-2H]- 253.080596 150.7
[M]+ 232.10538142 150.7
[M]- 232.10647858 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