CID 168010311

Anabaenopeptin ap820ne

Structural Information

Molecular Formula
C42H60N8O9
SMILES
CC(C)CC1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NCCCCC(C(=O)N1)NC(=O)NC(C(C)C)C(=O)O)CC2=CC=CC=C2)CC(=O)N)C)CCC3=CC=CC=C3
InChI
InChI=1S/C42H60N8O9/c1-25(2)22-31-38(54)45-30(20-19-27-14-8-6-9-15-27)40(56)50(5)33(24-34(43)51)39(55)47-32(23-28-16-10-7-11-17-28)36(52)44-21-13-12-18-29(37(53)46-31)48-42(59)49-35(26(3)4)41(57)58/h6-11,14-17,25-26,29-33,35H,12-13,18-24H2,1-5H3,(H2,43,51)(H,44,52)(H,45,54)(H,46,53)(H,47,55)(H,57,58)(H2,48,49,59)
InChIKey
KXULYPSIHVLGGX-UHFFFAOYSA-N
Compound name
2-[[6-(2-amino-2-oxoethyl)-3-benzyl-7-methyl-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

820.4483 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 821.45558 289.3
[M+Na]+ 843.43752 291.3
[M-H]- 819.44102 281.5
[M+NH4]+ 838.48212 287.1
[M+K]+ 859.41146 270.5
[M+H-H2O]+ 803.44556 256.4
[M+HCOO]- 865.44650 287.5
[M+CH3COO]- 879.46215 290.1
[M+Na-2H]- 841.42297 302.1
[M]+ 820.44775 307.4
[M]- 820.44885 307.4
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.