CID 168010333

Microginin 739

Structural Information

Molecular Formula
C39H54ClN5O7
SMILES
C1CC(N(C1)C(=O)CC(CCCCCCCCl)N)C(=O)NC(CCC2=CC=CC=C2)C(=O)N3CCCC3C(=O)NC(CC4=CC=C(C=C4)O)C(=O)O
InChI
InChI=1S/C39H54ClN5O7/c40-22-8-3-1-2-7-13-29(41)26-35(47)44-23-9-14-33(44)36(48)42-31(21-18-27-11-5-4-6-12-27)38(50)45-24-10-15-34(45)37(49)43-32(39(51)52)25-28-16-19-30(46)20-17-28/h4-6,11-12,16-17,19-20,29,31-34,46H,1-3,7-10,13-15,18,21-26,41H2,(H,42,48)(H,43,49)(H,51,52)
InChIKey
ODWVJEFTOQVIQW-UHFFFAOYSA-N
Compound name
2-[[1-[2-[[1-(3-amino-10-chlorodecanoyl)pyrrolidine-2-carbonyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

739.37115 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 740.37843 268.4
[M+Na]+ 762.36037 258.9
[M-H]- 738.36387 272.9
[M+NH4]+ 757.40497 262.5
[M+K]+ 778.33431 256.8
[M+H-H2O]+ 722.36841 258.5
[M+HCOO]- 784.36935 270.2
[M+CH3COO]- 798.38500 285.7
[M+Na-2H]- 760.34582 253.3
[M]+ 739.37060 266.8
[M]- 739.37170 266.8
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.