CID 5271598

Chembl32704

Structural Information

Molecular Formula
C44H56N8O8
SMILES
CCCC(C(=O)C(=O)NCCC1=CC=CC=C1)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)NC(=O)C3=NC=CN=C3)OC(=O)N4CCC5=CC=CC=C5C4
InChI
InChI=1S/C44H56N8O8/c1-6-12-33(38(53)42(57)47-19-17-29-13-8-7-9-14-29)48-40(55)35-23-32(60-44(59)51-22-18-30-15-10-11-16-31(30)25-51)26-52(35)43(58)37(28(4)5)50-41(56)36(27(2)3)49-39(54)34-24-45-20-21-46-34/h7-11,13-16,20-21,24,27-28,32-33,35-37H,6,12,17-19,22-23,25-26H2,1-5H3,(H,47,57)(H,48,55)(H,49,54)(H,50,56)/t32-,33?,35+,36-,37-/m1/s1
InChIKey
RDAHKNBIAOJSGK-GUOVOHLRSA-N
Compound name
[(3R,5S)-5-[[1,2-dioxo-1-(2-phenylethylamino)hexan-3-yl]carbamoyl]-1-[(2R)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

824.4221 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 825.42938 270.3
[M+Na]+ 847.41132 272.1
[M-H]- 823.41482 270.4
[M+NH4]+ 842.45592 272.2
[M+K]+ 863.38526 262.0
[M+H-H2O]+ 807.41936 245.4
[M+HCOO]- 869.42030 272.8
[M+CH3COO]- 883.43595 310.2
[M+Na-2H]- 845.39677 290.4
[M]+ 824.42155 309.1
[M]- 824.42265 309.1
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.