CID 146684905

Anabaenopeptin sa10

Structural Information

Molecular Formula
C44H56ClN7O10
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)Cl)C)CCC4=CC=C(C=C4)O
InChI
InChI=1S/C44H56ClN7O10/c1-26(2)38-41(58)48-34(20-14-27-12-17-30(53)18-13-27)42(59)52(3)25-37(55)47-33(19-15-29-16-21-36(54)31(45)23-29)39(56)46-22-8-7-11-32(40(57)51-38)49-44(62)50-35(43(60)61)24-28-9-5-4-6-10-28/h4-6,9-10,12-13,16-18,21,23,26,32-35,38,53-54H,7-8,11,14-15,19-20,22,24-25H2,1-3H3,(H,46,56)(H,47,55)(H,48,58)(H,51,57)(H,60,61)(H2,49,50,62)/t32-,33+,34+,35+,38-/m1/s1
InChIKey
WOIGHBADSHJGAI-JVCFYIMBSA-N
Compound name
(2S)-2-[[(3S,9S,12R,15R)-3-[2-(3-chloro-4-hydroxyphenyl)ethyl]-9-[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

877.37775 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 878.38503 273.9
[M+Na]+ 900.36697 278.7
[M-H]- 876.37047 266.4
[M+NH4]+ 895.41157 272.5
[M+K]+ 916.34091 256.7
[M+H-H2O]+ 860.37501 242.1
[M+HCOO]- 922.37595 273.4
[M+CH3COO]- 936.39160 276.4
[M+Na-2H]- 898.35242 286.4
[M]+ 877.37720 291.0
[M]- 877.37830 291.0
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.