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]+ 774.339476 270.1
[M+Na]+ 796.321418 261.3
[M-H]- 772.324924 274.7
[M+NH4]+ 791.366023 264.1
[M+K]+ 812.295358 259.2
[M+H-H2O]+ 756.329460 261.6
[M+HCOO]- 818.330401 267.1
[M+CH3COO]- 832.346051 288.7
[M+Na-2H]- 794.306866 254.4
[M]+ 773.33165142 270.4
[M]- 773.33274858 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.