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]+ 756.373376 248.7
[M+Na]+ 778.355318 252.5
[M-H]- 754.358824 249.5
[M+NH4]+ 773.399923 251.3
[M+K]+ 794.329258 249.8
[M+H-H2O]+ 738.363360 259.5
[M+HCOO]- 800.364301 252.5
[M+CH3COO]- 814.379951 287.7
[M+Na-2H]- 776.340766 268.3
[M]+ 755.36555142 276.3
[M]- 755.36664858 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.