CID 168010282

Microginin 755

Structural Information

Molecular Formula
C39H54ClN5O8
SMILES
C1CC(N(C1)C(=O)CC(CCCCCCCCl)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/C39H54ClN5O8/c40-21-5-3-1-2-4-8-28(41)25-35(48)44-22-6-9-33(44)36(49)42-31(20-15-26-11-16-29(46)17-12-26)38(51)45-23-7-10-34(45)37(50)43-32(39(52)53)24-27-13-18-30(47)19-14-27/h11-14,16-19,28,31-34,46-47H,1-10,15,20-25,41H2,(H,42,49)(H,43,50)(H,52,53)
InChIKey
GQILAPOESMOZJI-UHFFFAOYSA-N
Compound name
2-[[1-[2-[[1-(3-amino-10-chlorodecanoyl)pyrrolidine-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

755.3661 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 756.37338 248.7
[M+Na]+ 778.35532 252.5
[M-H]- 754.35882 249.5
[M+NH4]+ 773.39992 251.3
[M+K]+ 794.32926 249.8
[M+H-H2O]+ 738.36336 259.5
[M+HCOO]- 800.36430 252.5
[M+CH3COO]- 814.37995 287.7
[M+Na-2H]- 776.34077 268.3
[M]+ 755.36555 276.3
[M]- 755.36665 276.3
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.