CID 146684809

Anabaenopeptin 848

Structural Information

Molecular Formula
C44H64N8O9
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)C
InChI
InChI=1S/C44H64N8O9/c1-7-28(4)37-42(58)51(5)34(22-21-29-16-10-8-11-17-29)41(57)52(6)35(26-36(45)53)40(56)47-32(25-30-18-12-9-13-19-30)38(54)46-23-15-14-20-31(39(55)50-37)48-44(61)49-33(43(59)60)24-27(2)3/h8-13,16-19,27-28,31-35,37H,7,14-15,20-26H2,1-6H3,(H2,45,53)(H,46,54)(H,47,56)(H,50,55)(H,59,60)(H2,48,49,61)
InChIKey
CJKWSQVHLFUWJD-UHFFFAOYSA-N
Compound name
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]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

848.4796 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 849.48688 297.4
[M+Na]+ 871.46882 300.0
[M-H]- 847.47232 290.1
[M+NH4]+ 866.51342 295.4
[M+K]+ 887.44276 277.8
[M+H-H2O]+ 831.47686 264.8
[M+HCOO]- 893.47780 295.7
[M+CH3COO]- 907.49345 298.1
[M+Na-2H]- 869.45427 310.7
[M]+ 848.47905 316.3
[M]- 848.48015 316.3
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.