CID 146684807

Anabaenopeptin 864

Structural Information

Molecular Formula
C44H65N9O9
SMILES
CCC(C)C1C(=O)N(C(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)C
InChI
InChI=1S/C44H65N9O9/c1-5-28(2)37-42(59)52(3)34(23-22-29-16-8-6-9-17-29)41(58)53(4)35(27-36(46)54)40(57)48-33(26-30-18-10-7-11-19-30)38(55)47-25-15-13-20-31(39(56)51-37)49-44(62)50-32(43(60)61)21-12-14-24-45/h6-11,16-19,28,31-35,37H,5,12-15,20-27,45H2,1-4H3,(H2,46,54)(H,47,55)(H,48,57)(H,51,56)(H,60,61)(H2,49,50,62)
InChIKey
HQAMTRISFFPBIM-UHFFFAOYSA-N
Compound name
6-amino-2-[[6-(2-amino-2-oxoethyl)-3-benzyl-12-butan-2-yl-7,10-dimethyl-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

863.49054 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 864.49782 299.2
[M+Na]+ 886.47976 301.2
[M-H]- 862.48326 290.8
[M+NH4]+ 881.52436 296.8
[M+K]+ 902.45370 281.2
[M+H-H2O]+ 846.48780 266.6
[M+HCOO]- 908.48874 297.0
[M+CH3COO]- 922.50439 299.4
[M+Na-2H]- 884.46521 313.5
[M]+ 863.48999 316.6
[M]- 863.49109 316.6
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.