CID 146684802

Anabaenopeptin 897

Structural Information

Molecular Formula
C48H64N8O9
SMILES
CCC(C)C1C(=O)N(C(C(=O)N(C(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)N)C)CCC4=CC=CC=C4)CC
InChI
InChI=1S/C48H64N8O9/c1-5-31(3)41-46(62)56(6-2)38(26-25-32-18-10-7-11-19-32)45(61)55(4)39(30-40(49)57)44(60)51-36(28-33-20-12-8-13-21-33)42(58)50-27-17-16-24-35(43(59)54-41)52-48(65)53-37(47(63)64)29-34-22-14-9-15-23-34/h7-15,18-23,31,35-39,41H,5-6,16-17,24-30H2,1-4H3,(H2,49,57)(H,50,58)(H,51,60)(H,54,59)(H,63,64)(H2,52,53,65)
InChIKey
IZGWGAQDCIDRBV-UHFFFAOYSA-N
Compound name
2-[[6-(2-amino-2-oxoethyl)-3-benzyl-12-butan-2-yl-10-ethyl-7-methyl-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

896.4796 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 897.48688 300.4
[M+Na]+ 919.46882 304.5
[M-H]- 895.47232 293.5
[M+NH4]+ 914.51342 299.0
[M+K]+ 935.44276 282.0
[M+H-H2O]+ 879.47686 266.9
[M+HCOO]- 941.47780 299.2
[M+CH3COO]- 955.49345 301.5
[M+Na-2H]- 917.45427 313.4
[M]+ 896.47905 321.7
[M]- 896.48015 321.7
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.