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]+ 844.423976 283.8
[M+Na]+ 866.405918 287.9
[M-H]- 842.409424 275.7
[M+NH4]+ 861.450523 282.0
[M+K]+ 882.379858 266.3
[M+H-H2O]+ 826.413960 251.0
[M+HCOO]- 888.414901 282.6
[M+CH3COO]- 902.430551 285.3
[M+Na-2H]- 864.391366 294.2
[M]+ 843.41615142 300.4
[M]- 843.41724858 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.