CID 146684943

Microginin 717

Structural Information

Molecular Formula
C33H53Cl2N5O8
SMILES
CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(C(CCCCCCC(Cl)Cl)N)O
InChI
InChI=1S/C33H53Cl2N5O8/c1-18(2)16-24(30(44)39-25(33(47)48)17-21-12-14-22(41)15-13-21)38-31(45)27(19(3)4)40-29(43)20(5)37-32(46)28(42)23(36)10-8-6-7-9-11-26(34)35/h12-15,18-20,23-28,41-42H,6-11,16-17,36H2,1-5H3,(H,37,46)(H,38,45)(H,39,44)(H,40,43)(H,47,48)
InChIKey
PGOCYMDESLNMJY-UHFFFAOYSA-N
Compound name
2-[[2-[[2-[2-[(3-amino-10,10-dichloro-2-hydroxydecanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

717.32715 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 718.33443 234.2
[M+Na]+ 740.31637 249.2
[M-H]- 716.31987 250.8
[M+NH4]+ 735.36097 246.8
[M+K]+ 756.29031 247.6
[M+H-H2O]+ 700.32441 236.0
[M+HCOO]- 762.32535 207.7
[M+CH3COO]- 776.34100 289.4
[M+Na-2H]- 738.30182 270.6
[M]+ 717.32660 226.6
[M]- 717.32770 226.6
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.