CID 168010279

Microginin 822

Structural Information

Molecular Formula
C40H57Cl2N5O9
SMILES
CCC(C)C(C(=O)N1CCCC1C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)N(C)C(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(C(CCCCCCC(Cl)Cl)N)O
InChI
InChI=1S/C40H57Cl2N5O9/c1-4-24(2)34(39(54)47-21-9-11-32(47)36(51)45-31(40(55)56)23-26-15-19-28(49)20-16-26)46(3)38(53)30(22-25-13-17-27(48)18-14-25)44-37(52)35(50)29(43)10-7-5-6-8-12-33(41)42/h13-20,24,29-35,48-50H,4-12,21-23,43H2,1-3H3,(H,44,52)(H,45,51)(H,55,56)
InChIKey
FZTZSZSBDOINHA-UHFFFAOYSA-N
Compound name
2-[[1-[2-[[2-[(3-amino-10,10-dichloro-2-hydroxydecanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

821.35333 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 822.36061 248.0
[M+Na]+ 844.34255 250.6
[M-H]- 820.34605 253.3
[M+NH4]+ 839.38715 252.0
[M+K]+ 860.31649 244.8
[M+H-H2O]+ 804.35059 226.7
[M+HCOO]- 866.35153 253.0
[M+CH3COO]- 880.36718 302.6
[M+Na-2H]- 842.32800 280.0
[M]+ 821.35278 286.6
[M]- 821.35388 286.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.