CID 168010257

Anabaenopeptin 852

Structural Information

Molecular Formula
C43H61N7O11
SMILES
CCOC(=O)C(CCC(=O)O)NC(=O)NC1CCCCNC(=O)C(NC(=O)C(N(C(=O)C(NC(=O)C(NC1=O)CC(C)C)CCC2=CC=C(C=C2)O)C)C)CC3=CC=CC=C3
InChI
InChI=1S/C43H61N7O11/c1-6-61-42(59)33(21-22-36(52)53)49-43(60)48-31-14-10-11-23-44-38(55)35(25-29-12-8-7-9-13-29)46-37(54)27(4)50(5)41(58)32(20-17-28-15-18-30(51)19-16-28)45-40(57)34(24-26(2)3)47-39(31)56/h7-9,12-13,15-16,18-19,26-27,31-35,51H,6,10-11,14,17,20-25H2,1-5H3,(H,44,55)(H,45,57)(H,46,54)(H,47,56)(H,52,53)(H2,48,49,60)
InChIKey
CWTCUUWQRANBLV-UHFFFAOYSA-N
Compound name
4-[[3-benzyl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-ethoxy-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

851.44293 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 852.45021 290.4
[M+Na]+ 874.43215 292.6
[M-H]- 850.43565 282.2
[M+NH4]+ 869.47675 287.8
[M+K]+ 890.40609 270.4
[M+H-H2O]+ 834.44019 258.3
[M+HCOO]- 896.44113 288.3
[M+CH3COO]- 910.45678 291.0
[M+Na-2H]- 872.41760 300.8
[M]+ 851.44238 303.6
[M]- 851.44348 303.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.