CID 16654915

Putrebactin

Structural Information

Molecular Formula
C16H28N4O6
SMILES
C1CCN(C(=O)CCC(=O)NCCCCN(C(=O)CCC(=O)NC1)O)O
InChI
InChI=1S/C16H28N4O6/c21-13-5-7-16(24)20(26)12-4-2-10-18-14(22)6-8-15(23)19(25)11-3-1-9-17-13/h25-26H,1-12H2,(H,17,21)(H,18,22)
InChIKey
ONQBBCUWASUJGE-UHFFFAOYSA-N
Compound name
1,11-dihydroxy-1,6,11,16-tetrazacycloicosane-2,5,12,15-tetrone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

19
References

810
Patents

372.2009 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.20818 190.1
[M+Na]+ 395.19012 191.8
[M-H]- 371.19362 182.4
[M+NH4]+ 390.23472 190.2
[M+K]+ 411.16406 188.0
[M+H-H2O]+ 355.19816 185.0
[M+HCOO]- 417.19910 192.2
[M+CH3COO]- 431.21475 196.2
[M+Na-2H]- 393.17557 184.3
[M]+ 372.20035 173.1
[M]- 372.20145 173.1
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

patents stripe