CID 123762

Aerobactin

Structural Information

Molecular Formula
C22H36N4O13
SMILES
CC(=O)N(CCCC[C@@H](C(=O)O)NC(=O)CC(CC(=O)N[C@@H](CCCCN(C(=O)C)O)C(=O)O)(C(=O)O)O)O
InChI
InChI=1S/C22H36N4O13/c1-13(27)25(38)9-5-3-7-15(19(31)32)23-17(29)11-22(37,21(35)36)12-18(30)24-16(20(33)34)8-4-6-10-26(39)14(2)28/h15-16,37-39H,3-12H2,1-2H3,(H,23,29)(H,24,30)(H,31,32)(H,33,34)(H,35,36)/t15-,16-/m0/s1
InChIKey
KDHHWXGBNUCREU-HOTGVXAUSA-N
Compound name
4-[[(1S)-5-[acetyl(hydroxy)amino]-1-carboxypentyl]amino]-2-[2-[[(1S)-5-[acetyl(hydroxy)amino]-1-carboxypentyl]amino]-2-oxoethyl]-2-hydroxy-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

429
References

1221
Patents

564.2279 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.23518 220.4
[M+Na]+ 587.21712 231.4
[M+NH4]+ 582.26172 232.7
[M+K]+ 603.19106 229.8
[M-H]- 563.22062 237.6
[M+Na-2H]- 585.20257 232.1
[M]+ 564.22735 227.6
[M]- 564.22845 227.6
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