CID 146684803

Anabaenopeptin 871

Structural Information

Molecular Formula
C46H61N7O10
SMILES
CCC(C)C1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NCCCCC(C(=O)N1)NC(=O)NC(CC2=CC=CC=C2)C(=O)O)CCC3=CC=C(C=C3)O)C)C)CCC4=CC=C(C=C4)O
InChI
InChI=1S/C46H61N7O10/c1-5-28(2)39-43(59)49-37(25-19-31-16-22-34(55)23-17-31)44(60)53(4)29(3)40(56)48-36(24-18-30-14-20-33(54)21-15-30)41(57)47-26-10-9-13-35(42(58)52-39)50-46(63)51-38(45(61)62)27-32-11-7-6-8-12-32/h6-8,11-12,14-17,20-23,28-29,35-39,54-55H,5,9-10,13,18-19,24-27H2,1-4H3,(H,47,57)(H,48,56)(H,49,59)(H,52,58)(H,61,62)(H2,50,51,63)
InChIKey
PQROCLKHWNWBTI-UHFFFAOYSA-N
Compound name
2-[[12-butan-2-yl-3,9-bis[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-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

871.448 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 872.45528 290.1
[M+Na]+ 894.43722 294.5
[M-H]- 870.44072 282.4
[M+NH4]+ 889.48182 288.4
[M+K]+ 910.41116 272.2
[M+H-H2O]+ 854.44526 257.5
[M+HCOO]- 916.44620 289.0
[M+CH3COO]- 930.46185 291.5
[M+Na-2H]- 892.42267 301.2
[M]+ 871.44745 307.2
[M]- 871.44855 307.2
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.