CID 168010340

Microginin 789

Structural Information

Molecular Formula
C39H53Cl2N5O8
SMILES
C1CC(N(C1)C(=O)CC(CCCCCCC(Cl)Cl)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/C39H53Cl2N5O8/c40-34(41)10-4-2-1-3-7-27(42)24-35(49)45-21-5-8-32(45)36(50)43-30(20-15-25-11-16-28(47)17-12-25)38(52)46-22-6-9-33(46)37(51)44-31(39(53)54)23-26-13-18-29(48)19-14-26/h11-14,16-19,27,30-34,47-48H,1-10,15,20-24,42H2,(H,43,50)(H,44,51)(H,53,54)
InChIKey
PJFISHIYBBBHKP-UHFFFAOYSA-N
Compound name
2-[[1-[2-[[1-(3-amino-10,10-dichlorodecanoyl)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

789.32715 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 790.33443 239.2
[M+Na]+ 812.31637 243.2
[M-H]- 788.31987 241.0
[M+NH4]+ 807.36097 242.3
[M+K]+ 828.29031 240.2
[M+H-H2O]+ 772.32441 217.7
[M+HCOO]- 834.32535 243.6
[M+CH3COO]- 848.34100 290.7
[M+Na-2H]- 810.30182 260.9
[M]+ 789.32660 268.6
[M]- 789.32770 268.6
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.