CID 146684938

Microginin 765

Structural Information

Molecular Formula
C36H49Cl2N5O9
SMILES
CC(C(=O)N1CCCC1C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)O)NC(=O)C(C(CCCCCCC(Cl)Cl)N)O
InChI
InChI=1S/C36H49Cl2N5O9/c1-21(40-34(49)31(46)26(39)7-4-2-3-5-9-30(37)38)35(50)43-18-6-8-29(43)33(48)41-27(19-22-10-14-24(44)15-11-22)32(47)42-28(36(51)52)20-23-12-16-25(45)17-13-23/h10-17,21,26-31,44-46H,2-9,18-20,39H2,1H3,(H,40,49)(H,41,48)(H,42,47)(H,51,52)
InChIKey
RUVSWVJIBKXISF-UHFFFAOYSA-N
Compound name
2-[[2-[[1-[2-[(3-amino-10,10-dichloro-2-hydroxydecanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

765.2907 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 766.29798 235.7
[M+Na]+ 788.27992 238.3
[M-H]- 764.28342 239.1
[M+NH4]+ 783.32452 239.1
[M+K]+ 804.25386 234.2
[M+H-H2O]+ 748.28796 214.8
[M+HCOO]- 810.28890 240.5
[M+CH3COO]- 824.30455 289.9
[M+Na-2H]- 786.26537 265.8
[M]+ 765.29015 269.9
[M]- 765.29125 269.9
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.