CID 168010259

Anabaenopeptin ap806ne

Structural Information

Molecular Formula
C41H58N8O9
SMILES
CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCCCC(C(=O)N1)NC(=O)NC(C(C)C)C(=O)O)CC2=CC=CC=C2)CC(=O)N)CCC3=CC=CC=C3
InChI
InChI=1S/C41H58N8O9/c1-24(2)21-30-38(54)44-29(19-18-26-13-7-5-8-14-26)37(53)47-32(23-33(42)50)39(55)46-31(22-27-15-9-6-10-16-27)35(51)43-20-12-11-17-28(36(52)45-30)48-41(58)49-34(25(3)4)40(56)57/h5-10,13-16,24-25,28-32,34H,11-12,17-23H2,1-4H3,(H2,42,50)(H,43,51)(H,44,54)(H,45,52)(H,46,55)(H,47,53)(H,56,57)(H2,48,49,58)
InChIKey
DFDHIAXMGANISG-UHFFFAOYSA-N
Compound name
2-[[6-(2-amino-2-oxoethyl)-3-benzyl-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

806.4327 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 807.43998 283.6
[M+Na]+ 829.42192 285.2
[M-H]- 805.42542 275.4
[M+NH4]+ 824.46652 281.2
[M+K]+ 845.39586 265.7
[M+H-H2O]+ 789.42996 250.3
[M+HCOO]- 851.43090 281.7
[M+CH3COO]- 865.44655 284.4
[M+Na-2H]- 827.40737 296.0
[M]+ 806.43215 300.9
[M]- 806.43325 300.9
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.