CID 146684935

Microginin 757b

Structural Information

Molecular Formula
C36H57Cl2N5O8
SMILES
CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)N(C)C(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(C(CCCCCCC(Cl)Cl)N)O
InChI
InChI=1S/C36H57Cl2N5O8/c1-21(2)19-28(33(47)40-26(36(50)51)20-23-14-16-24(44)17-15-23)42(5)34(48)30(22(3)4)41-32(46)27-12-10-18-43(27)35(49)31(45)25(39)11-8-6-7-9-13-29(37)38/h14-17,21-22,25-31,44-45H,6-13,18-20,39H2,1-5H3,(H,40,47)(H,41,46)(H,50,51)
InChIKey
ASZGJLSRMKWZDG-UHFFFAOYSA-N
Compound name
2-[[2-[[2-[[1-(3-amino-10,10-dichloro-2-hydroxydecanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

757.3584 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 758.36568 238.6
[M+Na]+ 780.34762 240.3
[M-H]- 756.35112 243.6
[M+NH4]+ 775.39222 261.4
[M+K]+ 796.32156 234.6
[M+H-H2O]+ 740.35566 218.5
[M+HCOO]- 802.35660 224.7
[M+CH3COO]- 816.37225 294.4
[M+Na-2H]- 778.33307 271.0
[M]+ 757.35785 276.4
[M]- 757.35895 276.4
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.