CID 10418092

Anabaenopeptin a

Structural Information

Molecular Formula
C44H57N7O10
SMILES
C[C@H]1C(=O)N[C@H](C(=O)NCCCC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1C)CCC2=CC=C(C=C2)O)C(C)C)NC(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)O)CC4=CC=CC=C4
InChI
InChI=1S/C44H57N7O10/c1-26(2)37-41(57)46-34(22-17-28-13-18-31(52)19-14-28)42(58)51(4)27(3)38(54)47-35(24-29-10-6-5-7-11-29)39(55)45-23-9-8-12-33(40(56)50-37)48-44(61)49-36(43(59)60)25-30-15-20-32(53)21-16-30/h5-7,10-11,13-16,18-21,26-27,33-37,52-53H,8-9,12,17,22-25H2,1-4H3,(H,45,55)(H,46,57)(H,47,54)(H,50,56)(H,59,60)(H2,48,49,61)/t27-,33+,34-,35-,36-,37-/m0/s1
InChIKey
JWVKNHDSRADFFA-IFWSNWNESA-N
Compound name
(2S)-2-[[(3S,6S,9S,12S,15R)-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]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

843.4167 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 844.42398 284.7
[M+Na]+ 866.40592 289.1
[M-H]- 842.40942 277.0
[M+NH4]+ 861.45052 283.1
[M+K]+ 882.37986 267.1
[M+H-H2O]+ 826.41396 252.3
[M+HCOO]- 888.41490 283.7
[M+CH3COO]- 902.43055 286.4
[M+Na-2H]- 864.39137 295.6
[M]+ 843.41615 301.8
[M]- 843.41725 301.8
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

patents stripe