CID 146684916

Anabaenopeptin sa9

Structural Information

Molecular Formula
C45H58ClN7O9
SMILES
CC[C@@H](C)C1C(=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=CC=C3)C)CCC4=CC(=C(C=C4)O)Cl
InChI
InChI=1S/C45H58ClN7O9/c1-4-28(2)39-42(58)49-35(22-19-31-20-23-37(54)32(46)25-31)43(59)53(3)27-38(55)48-34(21-18-29-13-7-5-8-14-29)40(56)47-24-12-11-17-33(41(57)52-39)50-45(62)51-36(44(60)61)26-30-15-9-6-10-16-30/h5-10,13-16,20,23,25,28,33-36,39,54H,4,11-12,17-19,21-22,24,26-27H2,1-3H3,(H,47,56)(H,48,55)(H,49,58)(H,52,57)(H,60,61)(H2,50,51,62)/t28-,33-,34+,35+,36+,39?/m1/s1
InChIKey
LUFQICSUKUWVRP-MNARVTDESA-N
Compound name
(2S)-2-[[(3S,9S,15R)-12-[(2R)-butan-2-yl]-9-[2-(3-chloro-4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-3-(2-phenylethyl)-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

875.39844 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 876.40572 276.3
[M+Na]+ 898.38766 281.3
[M-H]- 874.39116 268.8
[M+NH4]+ 893.43226 275.0
[M+K]+ 914.36160 258.9
[M+H-H2O]+ 858.39570 244.1
[M+HCOO]- 920.39664 275.8
[M+CH3COO]- 934.41229 278.7
[M+Na-2H]- 896.37311 288.4
[M]+ 875.39789 294.3
[M]- 875.39899 294.3
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.