CID 168010236

Anabaenopeptin 849

Structural Information

Molecular Formula
C43H63N9O9
SMILES
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCCCC(C(=O)N1)NC(=O)NC(CCCCN)C(=O)O)CC2=CC=CC=C2)CC(=O)NC)CCC3=CC=CC=C3
InChI
InChI=1S/C43H63N9O9/c1-4-27(2)36-41(58)47-31(22-21-28-15-7-5-8-16-28)38(55)49-34(26-35(53)45-3)40(57)48-33(25-29-17-9-6-10-18-29)37(54)46-24-14-12-19-30(39(56)52-36)50-43(61)51-32(42(59)60)20-11-13-23-44/h5-10,15-18,27,30-34,36H,4,11-14,19-26,44H2,1-3H3,(H,45,53)(H,46,54)(H,47,58)(H,48,57)(H,49,55)(H,52,56)(H,59,60)(H2,50,51,61)
InChIKey
KHLAJZGEEVQSNF-UHFFFAOYSA-N
Compound name
6-amino-2-[[3-benzyl-12-butan-2-yl-6-[2-(methylamino)-2-oxoethyl]-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

849.47485 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 850.48213 290.9
[M+Na]+ 872.46407 292.0
[M-H]- 848.46757 281.6
[M+NH4]+ 867.50867 288.0
[M+K]+ 888.43801 274.0
[M+H-H2O]+ 832.47211 257.5
[M+HCOO]- 894.47305 288.4
[M+CH3COO]- 908.48870 290.9
[M+Na-2H]- 870.44952 304.5
[M]+ 849.47430 306.6
[M]- 849.47540 306.6
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.