CID 168010303

Microginin 773

Structural Information

Molecular Formula
C39H53Cl2N5O7
SMILES
C1CC(N(C1)C(=O)CC(CCCCCCC(Cl)Cl)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/C39H53Cl2N5O7/c40-34(41)15-7-2-1-6-12-28(42)25-35(48)45-22-8-13-32(45)36(49)43-30(21-18-26-10-4-3-5-11-26)38(51)46-23-9-14-33(46)37(50)44-31(39(52)53)24-27-16-19-29(47)20-17-27/h3-5,10-11,16-17,19-20,28,30-34,47H,1-2,6-9,12-15,18,21-25,42H2,(H,43,49)(H,44,50)(H,52,53)
InChIKey
KBYFOBFEVWUAKD-UHFFFAOYSA-N
Compound name
2-[[1-[2-[[1-(3-amino-10,10-dichlorodecanoyl)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

773.3322 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 774.33948 270.1
[M+Na]+ 796.32142 261.3
[M-H]- 772.32492 274.7
[M+NH4]+ 791.36602 264.1
[M+K]+ 812.29536 259.2
[M+H-H2O]+ 756.32946 261.6
[M+HCOO]- 818.33040 267.1
[M+CH3COO]- 832.34605 288.7
[M+Na-2H]- 794.30687 254.4
[M]+ 773.33165 270.4
[M]- 773.33275 270.4
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.