CID 146684810

Anabaenopeptin 850

Structural Information

Molecular Formula
C43H63N9O9
SMILES
CCC(C)C1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NCCCCC(C(=O)N1)NC(=O)NC(CCCCN)C(=O)O)CC2=CC=CC=C2)CC(=O)N)C)CCC3=CC=CC=C3
InChI
InChI=1S/C43H63N9O9/c1-4-27(2)36-40(57)47-31(22-21-28-15-7-5-8-16-28)41(58)52(3)34(26-35(45)53)39(56)48-33(25-29-17-9-6-10-18-29)37(54)46-24-14-12-19-30(38(55)51-36)49-43(61)50-32(42(59)60)20-11-13-23-44/h5-10,15-18,27,30-34,36H,4,11-14,19-26,44H2,1-3H3,(H2,45,53)(H,46,54)(H,47,57)(H,48,56)(H,51,55)(H,59,60)(H2,49,50,61)
InChIKey
PKSSHNFKYXYKNH-UHFFFAOYSA-N
Compound name
6-amino-2-[[6-(2-amino-2-oxoethyl)-3-benzyl-12-butan-2-yl-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

849.47485 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 850.48213 293.4
[M+Na]+ 872.46407 295.0
[M-H]- 848.46757 284.5
[M+NH4]+ 867.50867 290.8
[M+K]+ 888.43801 276.2
[M+H-H2O]+ 832.47211 260.4
[M+HCOO]- 894.47305 291.1
[M+CH3COO]- 908.48870 293.6
[M+Na-2H]- 870.44952 307.4
[M]+ 849.47430 310.0
[M]- 849.47540 310.0
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.