CID 168010286

Microginin 803

Structural Information

Molecular Formula
C40H55Cl2N5O8
SMILES
CC1CC(N(C1)C(=O)CC(CCCCCCC(Cl)Cl)N)C(=O)NC(CCC2=CC=C(C=C2)O)C(=O)N3CCCC3C(=O)NC(CC4=CC=C(C=C4)O)C(=O)O
InChI
InChI=1S/C40H55Cl2N5O8/c1-25-21-34(47(24-25)36(50)23-28(43)7-4-2-3-5-9-35(41)42)38(52)44-31(19-14-26-10-15-29(48)16-11-26)39(53)46-20-6-8-33(46)37(51)45-32(40(54)55)22-27-12-17-30(49)18-13-27/h10-13,15-18,25,28,31-35,48-49H,2-9,14,19-24,43H2,1H3,(H,44,52)(H,45,51)(H,54,55)
InChIKey
HKDUHJNLZOVWHW-UHFFFAOYSA-N
Compound name
2-[[1-[2-[[1-(3-amino-10,10-dichlorodecanoyl)-4-methylpyrrolidine-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

803.3428 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 804.35008 242.7
[M+Na]+ 826.33202 247.0
[M-H]- 802.33552 244.8
[M+NH4]+ 821.37662 245.9
[M+K]+ 842.30596 243.5
[M+H-H2O]+ 786.34006 221.5
[M+HCOO]- 848.34100 247.2
[M+CH3COO]- 862.35665 294.7
[M+Na-2H]- 824.31747 265.0
[M]+ 803.34225 272.5
[M]- 803.34335 272.5
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.