CID 168010290

Microginin 721

Structural Information

Molecular Formula
C39H55N5O8
SMILES
CCCCCCCC(CC(=O)N1CCCC1C(=O)NC(CCC2=CC=C(C=C2)O)C(=O)N3CCCC3C(=O)NC(CC4=CC=C(C=C4)O)C(=O)O)N
InChI
InChI=1S/C39H55N5O8/c1-2-3-4-5-6-9-28(40)25-35(47)43-22-7-10-33(43)36(48)41-31(21-16-26-12-17-29(45)18-13-26)38(50)44-23-8-11-34(44)37(49)42-32(39(51)52)24-27-14-19-30(46)20-15-27/h12-15,17-20,28,31-34,45-46H,2-11,16,21-25,40H2,1H3,(H,41,48)(H,42,49)(H,51,52)
InChIKey
IKGQCCPKYXSKJK-UHFFFAOYSA-N
Compound name
2-[[1-[2-[[1-(3-aminodecanoyl)pyrrolidine-2-carbonyl]amino]-4-(4-hydroxyphenyl)butanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

721.4051 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 722.41238 259.2
[M+Na]+ 744.39432 262.7
[M-H]- 720.39782 259.9
[M+NH4]+ 739.43892 261.7
[M+K]+ 760.36826 260.0
[M+H-H2O]+ 704.40236 253.7
[M+HCOO]- 766.40330 262.6
[M+CH3COO]- 780.41895 285.0
[M+Na-2H]- 742.37977 277.4
[M]+ 721.40455 287.0
[M]- 721.40565 287.0
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.