CID 146684907

Anabaenopeptin sa12

Structural Information

Molecular Formula
C44H57N7O10
SMILES
CC(C)[C@H]1C(=O)N[C@H](C(=O)N(CC(=O)N[C@H](C(=O)NCCCC[C@H](C(=O)N1)NC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)CCC3=CC=C(C=C3)O)C)CCC4=CC=C(C=C4)O
InChI
InChI=1S/C44H57N7O10/c1-27(2)38-41(57)47-35(23-17-29-14-20-32(53)21-15-29)42(58)51(3)26-37(54)46-34(22-16-28-12-18-31(52)19-13-28)39(55)45-24-8-7-11-33(40(56)50-38)48-44(61)49-36(43(59)60)25-30-9-5-4-6-10-30/h4-6,9-10,12-15,18-21,27,33-36,38,52-53H,7-8,11,16-17,22-26H2,1-3H3,(H,45,55)(H,46,54)(H,47,57)(H,50,56)(H,59,60)(H2,48,49,61)/t33-,34+,35+,36+,38+/m1/s1
InChIKey
AKTQIVLQGNQCFP-BEJGRMFCSA-N
Compound name
(2S)-2-[[(3S,9S,12S,15R)-3,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 283.8
[M+Na]+ 866.40592 287.9
[M-H]- 842.40942 275.7
[M+NH4]+ 861.45052 282.0
[M+K]+ 882.37986 266.3
[M+H-H2O]+ 826.41396 251.0
[M+HCOO]- 888.41490 282.6
[M+CH3COO]- 902.43055 285.3
[M+Na-2H]- 864.39137 294.2
[M]+ 843.41615 300.4
[M]- 843.41725 300.4
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.