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]+ 804.350076 242.7
[M+Na]+ 826.332018 247.0
[M-H]- 802.335524 244.8
[M+NH4]+ 821.376623 245.9
[M+K]+ 842.305958 243.5
[M+H-H2O]+ 786.340060 221.5
[M+HCOO]- 848.341001 247.2
[M+CH3COO]- 862.356651 294.7
[M+Na-2H]- 824.317466 265.0
[M]+ 803.34225142 272.5
[M]- 803.34334858 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.