CID 146684900

Anabaenopeptin 863a

Structural Information

Molecular Formula
C45H66N8O9
SMILES
CCC(C)C1C(=O)N(C(C(=O)N(C(C(=O)NC(C(=O)NCCCCC(C(=O)N1)NC(=O)NC(CC(C)C)C(=O)O)CC2=CC=CC=C2)CC(=O)N)C)CCC3=CC=CC=C3)CC
InChI
InChI=1S/C45H66N8O9/c1-7-29(5)38-43(59)53(8-2)35(23-22-30-17-11-9-12-18-30)42(58)52(6)36(27-37(46)54)41(57)48-33(26-31-19-13-10-14-20-31)39(55)47-24-16-15-21-32(40(56)51-38)49-45(62)50-34(44(60)61)25-28(3)4/h9-14,17-20,28-29,32-36,38H,7-8,15-16,21-27H2,1-6H3,(H2,46,54)(H,47,55)(H,48,57)(H,51,56)(H,60,61)(H2,49,50,62)
InChIKey
IKFBCVDNSQTTTF-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]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

862.4953 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 863.50258 300.1
[M+Na]+ 885.48452 302.7
[M-H]- 861.48802 292.9
[M+NH4]+ 880.52912 298.1
[M+K]+ 901.45846 280.3
[M+H-H2O]+ 845.49256 267.4
[M+HCOO]- 907.49350 298.4
[M+CH3COO]- 921.50915 300.7
[M+Na-2H]- 883.46997 313.5
[M]+ 862.49475 319.0
[M]- 862.49585 319.0
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.