CID 146683731

Microginin 756

Structural Information

Molecular Formula
C40H61N5O9
SMILES
CCCCCCCC(C(C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)O)N
InChI
InChI=1S/C40H61N5O9/c1-6-7-8-9-10-11-30(41)35(48)39(52)45-34(25(4)5)38(51)43-32(22-24(2)3)37(50)42-31(21-16-26-12-17-28(46)18-13-26)36(49)44-33(40(53)54)23-27-14-19-29(47)20-15-27/h12-15,17-20,24-25,30-35,46-48H,6-11,16,21-23,41H2,1-5H3,(H,42,50)(H,43,51)(H,44,49)(H,45,52)(H,53,54)
InChIKey
IFKUPHYTIDOPIM-UHFFFAOYSA-N
Compound name
2-[[2-[[2-[[2-[(3-amino-2-hydroxydecanoyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

755.4469 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 756.45418 271.0
[M+Na]+ 778.43612 272.2
[M-H]- 754.43962 276.0
[M+NH4]+ 773.48072 274.5
[M+K]+ 794.41006 265.2
[M+H-H2O]+ 738.44416 249.2
[M+HCOO]- 800.44510 275.1
[M+CH3COO]- 814.46075 300.9
[M+Na-2H]- 776.42157 307.4
[M]+ 755.44635 311.5
[M]- 755.44745 311.5
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.