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]+ 790.334426 239.2
[M+Na]+ 812.316368 243.2
[M-H]- 788.319874 241.0
[M+NH4]+ 807.360973 242.3
[M+K]+ 828.290308 240.2
[M+H-H2O]+ 772.324410 217.7
[M+HCOO]- 834.325351 243.6
[M+CH3COO]- 848.341001 290.7
[M+Na-2H]- 810.301816 260.9
[M]+ 789.32660142 268.6
[M]- 789.32769858 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.