CID 146684830

Anabaenopeptin 807

Structural Information

Molecular Formula
C42H61N7O9
SMILES
CCC(C)C1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NCCCCC(C(=O)N1)NC(=O)NC(C(C)CC)C(=O)O)CC2=CC=CC=C2)C)C)CCC3=CC=C(C=C3)O
InChI
InChI=1S/C42H61N7O9/c1-7-25(3)34-39(54)44-32(22-19-28-17-20-30(50)21-18-28)40(55)49(6)27(5)36(51)45-33(24-29-14-10-9-11-15-29)37(52)43-23-13-12-16-31(38(53)47-34)46-42(58)48-35(41(56)57)26(4)8-2/h9-11,14-15,17-18,20-21,25-27,31-35,50H,7-8,12-13,16,19,22-24H2,1-6H3,(H,43,52)(H,44,54)(H,45,51)(H,47,53)(H,56,57)(H2,46,48,58)
InChIKey
DOYBAFJOBDCILF-UHFFFAOYSA-N
Compound name
2-[[3-benzyl-12-butan-2-yl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

807.45306 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 808.46034 286.6
[M+Na]+ 830.44228 289.7
[M-H]- 806.44578 278.3
[M+NH4]+ 825.48688 284.4
[M+K]+ 846.41622 267.4
[M+H-H2O]+ 790.45032 254.5
[M+HCOO]- 852.45126 285.0
[M+CH3COO]- 866.46691 287.7
[M+Na-2H]- 828.42773 297.4
[M]+ 807.45251 302.0
[M]- 807.45361 302.0
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.