CID 146683924

Microginin fr5

Structural Information

Molecular Formula
C38H55N5O9
SMILES
CCCCCCCC(C(C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)O)O)N
InChI
InChI=1S/C38H55N5O9/c1-4-5-6-7-8-10-28(39)33(46)36(49)42-32(23(2)3)37(50)43-20-9-11-31(43)35(48)40-29(21-24-12-16-26(44)17-13-24)34(47)41-30(38(51)52)22-25-14-18-27(45)19-15-25/h12-19,23,28-33,44-46H,4-11,20-22,39H2,1-3H3,(H,40,48)(H,41,47)(H,42,49)(H,51,52)
InChIKey
KXRLIMLXCPEJPD-UHFFFAOYSA-N
Compound name
2-[[2-[[1-[2-[(3-amino-2-hydroxydecanoyl)amino]-3-methylbutanoyl]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

725.39996 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 726.40724 262.0
[M+Na]+ 748.38918 263.9
[M-H]- 724.39268 265.1
[M+NH4]+ 743.43378 265.0
[M+K]+ 764.36312 259.5
[M+H-H2O]+ 708.39722 239.5
[M+HCOO]- 770.39816 265.8
[M+CH3COO]- 784.41381 290.2
[M+Na-2H]- 746.37463 289.8
[M]+ 725.39941 297.0
[M]- 725.40051 297.0
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.