CID 146684937

Microginin 747a

Structural Information

Molecular Formula
C36H50ClN5O10
SMILES
C1CC(N(C1)C(=O)C(CO)NC(=O)C(C(CCCCCCCCl)N)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)O
InChI
InChI=1S/C36H50ClN5O10/c37-17-5-3-1-2-4-7-26(38)31(46)34(49)41-29(21-43)35(50)42-18-6-8-30(42)33(48)39-27(19-22-9-13-24(44)14-10-22)32(47)40-28(36(51)52)20-23-11-15-25(45)16-12-23/h9-16,26-31,43-46H,1-8,17-21,38H2,(H,39,48)(H,40,47)(H,41,49)(H,51,52)
InChIKey
IEFYVENCGJIZIJ-UHFFFAOYSA-N
Compound name
2-[[2-[[1-[2-[(3-amino-10-chloro-2-hydroxydecanoyl)amino]-3-hydroxypropanoyl]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

747.32465 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 748.33193 245.8
[M+Na]+ 770.31387 247.5
[M-H]- 746.31737 247.9
[M+NH4]+ 765.35847 248.4
[M+K]+ 786.28781 244.4
[M+H-H2O]+ 730.32191 224.1
[M+HCOO]- 792.32285 249.6
[M+CH3COO]- 806.33850 287.6
[M+Na-2H]- 768.29932 273.8
[M]+ 747.32410 276.7
[M]- 747.32520 276.7
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.