CID 168010329

Anabaenopeptin 899

Structural Information

Molecular Formula
C48H65N7O10
SMILES
CCC(C)C1C(=O)NCCCCC(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N1)CCC2=CC=C(C=C2)O)C)CCC3=CC=C(C=C3)O)C(C)C)NC(=O)NC(CC4=CC=CC=C4)C(=O)O
InChI
InChI=1S/C48H65N7O10/c1-6-30(4)41-44(60)49-27-11-10-14-36(51-48(65)52-38(47(63)64)28-33-12-8-7-9-13-33)42(58)53-40(29(2)3)45(61)50-37(25-19-31-15-21-34(56)22-16-31)46(62)55(5)39(43(59)54-41)26-20-32-17-23-35(57)24-18-32/h7-9,12-13,15-18,21-24,29-30,36-41,56-57H,6,10-11,14,19-20,25-28H2,1-5H3,(H,49,60)(H,50,61)(H,53,58)(H,54,59)(H,63,64)(H2,51,52,65)
InChIKey
NRNPTVHAOMDDJE-UHFFFAOYSA-N
Compound name
2-[[3-butan-2-yl-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-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

899.4793 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 900.48658 295.8
[M+Na]+ 922.46852 300.1
[M-H]- 898.47202 288.9
[M+NH4]+ 917.51312 294.3
[M+K]+ 938.44246 277.3
[M+H-H2O]+ 882.47656 262.8
[M+HCOO]- 944.47750 294.7
[M+CH3COO]- 958.49315 297.1
[M+Na-2H]- 920.45397 307.9
[M]+ 899.47875 314.9
[M]- 899.47985 314.9
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.