CID 146684899

Anabaenopeptin 882

Structural Information

Molecular Formula
C47H62N8O9
SMILES
CCC(C)C1C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)NCCCCC(C(=O)N1)NC(=O)NC(CC2=CC=CC=C2)C(=O)O)CC3=CC=CC=C3)CC(=O)NC)CCC4=CC=CC=C4)C
InChI
InChI=1S/C47H62N8O9/c1-5-30(2)40-45(61)55(4)38(25-24-31-17-9-6-10-18-31)44(60)51-36(29-39(56)48-3)43(59)50-35(27-32-19-11-7-12-20-32)41(57)49-26-16-15-23-34(42(58)54-40)52-47(64)53-37(46(62)63)28-33-21-13-8-14-22-33/h6-14,17-22,30,34-38,40H,5,15-16,23-29H2,1-4H3,(H,48,56)(H,49,57)(H,50,59)(H,51,60)(H,54,58)(H,62,63)(H2,52,53,64)
InChIKey
JVTHGOZICQCMEX-UHFFFAOYSA-N
Compound name
2-[[3-benzyl-12-butan-2-yl-10-methyl-6-[2-(methylamino)-2-oxoethyl]-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

882.464 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 883.47128 295.5
[M+Na]+ 905.45322 299.2
[M-H]- 881.45672 288.3
[M+NH4]+ 900.49782 293.9
[M+K]+ 921.42716 277.5
[M+H-H2O]+ 865.46126 261.7
[M+HCOO]- 927.46220 294.2
[M+CH3COO]- 941.47785 296.6
[M+Na-2H]- 903.43867 308.1
[M]+ 882.46345 316.0
[M]- 882.46455 316.0
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.