CID 146684879

Anabaenopeptin b1

Structural Information

Molecular Formula
C42H62N10O9
SMILES
CC1C(=O)NC(C(=O)NCCCCC(C(=O)NC(C(=O)NC(C(=O)N1C)CCC2=CC=C(C=C2)O)C(C)C)NC(=O)NC(CCCCN=C(N)N)C(=O)O)CC3=CC=CC=C3
InChI
InChI=1S/C42H62N10O9/c1-25(2)34-38(57)47-31(21-18-27-16-19-29(53)20-17-27)39(58)52(4)26(3)35(54)48-33(24-28-12-6-5-7-13-28)36(55)45-22-10-8-14-30(37(56)51-34)49-42(61)50-32(40(59)60)15-9-11-23-46-41(43)44/h5-7,12-13,16-17,19-20,25-26,30-34,53H,8-11,14-15,18,21-24H2,1-4H3,(H,45,55)(H,47,57)(H,48,54)(H,51,56)(H,59,60)(H4,43,44,46)(H2,49,50,61)
InChIKey
JYPYUUUIXQVAIG-UHFFFAOYSA-N
Compound name
2-[[3-benzyl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-6-(diaminomethylideneamino)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

850.47015 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 851.47743 293.8
[M+Na]+ 873.45937 295.0
[M-H]- 849.46287 285.0
[M+NH4]+ 868.50397 291.3
[M+K]+ 889.43331 277.6
[M+H-H2O]+ 833.46741 261.2
[M+HCOO]- 895.46835 291.5
[M+CH3COO]- 909.48400 293.9
[M+Na-2H]- 871.44482 310.0
[M]+ 850.46960 311.1
[M]- 850.47070 311.1
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.