CID 173594

Antibiotic pa 3534j

Structural Information

Molecular Formula
C11H21N3O6
SMILES
CC(C(=O)O)NC(=O)C(CCCC(CO)(C(=O)O)N)N
InChI
InChI=1S/C11H21N3O6/c1-6(9(17)18)14-8(16)7(12)3-2-4-11(13,5-15)10(19)20/h6-7,15H,2-5,12-13H2,1H3,(H,14,16)(H,17,18)(H,19,20)
InChIKey
FMWUTCUMQJNBJE-UHFFFAOYSA-N
Compound name
2,6-diamino-7-(1-carboxyethylamino)-2-(hydroxymethyl)-7-oxoheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

291.14304 Da
Monoisotopic Mass

-7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.15032 165.7
[M+Na]+ 314.13226 166.5
[M-H]- 290.13576 160.0
[M+NH4]+ 309.17686 176.7
[M+K]+ 330.10620 166.9
[M+H-H2O]+ 274.14030 159.3
[M+HCOO]- 336.14124 180.5
[M+CH3COO]- 350.15689 204.1
[M+Na-2H]- 312.11771 162.4
[M]+ 291.14249 161.1
[M]- 291.14359 161.1
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

No patent data available for this compound.