CID 101249090

Chebi:228167

Structural Information

Molecular Formula
C12H24N2O7
SMILES
C1[C@H]([C@H]([C@@H]([C@](O1)(CN[C@@H](CCCCN)C(=O)O)O)O)O)O
InChI
InChI=1S/C12H24N2O7/c13-4-2-1-3-7(11(18)19)14-6-12(20)10(17)9(16)8(15)5-21-12/h7-10,14-17,20H,1-6,13H2,(H,18,19)/t7-,8+,9+,10-,12+/m0/s1
InChIKey
MJTOFLFMNGKVNS-TYCYOEEFSA-N
Compound name
(2S)-6-amino-2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.15836 Da
Monoisotopic Mass

-5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.16564 169.7
[M+Na]+ 331.14758 171.5
[M-H]- 307.15108 165.7
[M+NH4]+ 326.19218 180.4
[M+K]+ 347.12152 171.0
[M+H-H2O]+ 291.15562 164.2
[M+HCOO]- 353.15656 181.1
[M+CH3COO]- 367.17221 200.2
[M+Na-2H]- 329.13303 169.0
[M]+ 308.15781 165.1
[M]- 308.15891 165.1
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.