CID 146684804

Anabaenopeptin 877b

Structural Information

Molecular Formula
C45H67N9O9
SMILES
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)NCCCCC(C(=O)N1)NC(=O)NC(CCCCN)C(=O)O)CC2=CC=CC=C2)CC)CC(=O)NC)CCC3=CC=CC=C3
InChI
InChI=1S/C45H67N9O9/c1-5-29(3)38-42(59)49-33(24-23-30-17-9-7-10-18-30)39(56)50-35(28-37(55)47-4)43(60)54(6-2)36(27-31-19-11-8-12-20-31)41(58)48-26-16-14-21-32(40(57)53-38)51-45(63)52-34(44(61)62)22-13-15-25-46/h7-12,17-20,29,32-36,38H,5-6,13-16,21-28,46H2,1-4H3,(H,47,55)(H,48,58)(H,49,59)(H,50,56)(H,53,57)(H,61,62)(H2,51,52,63)
InChIKey
LIKRYFQXLJBHLY-UHFFFAOYSA-N
Compound name
6-amino-2-[[3-benzyl-12-butan-2-yl-4-ethyl-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

877.50616 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 878.51344 299.6
[M+Na]+ 900.49538 301.2
[M-H]- 876.49888 290.8
[M+NH4]+ 895.53998 297.0
[M+K]+ 916.46932 281.8
[M+H-H2O]+ 860.50342 266.5
[M+HCOO]- 922.50436 297.2
[M+CH3COO]- 936.52001 299.5
[M+Na-2H]- 898.48083 313.6
[M]+ 877.50561 316.1
[M]- 877.50671 316.1
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.