CID 5271859

Chembl286148

Structural Information

Molecular Formula
C44H54N8O8
SMILES
CCCC(C(=O)C(=O)N1C[C@@H]1C2=CC=CC=C2)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)NC(=O)C4=NC=CN=C4)OC(=O)N5CCC6=CC=CC=C6C5
InChI
InChI=1S/C44H54N8O8/c1-6-12-32(38(53)43(58)52-25-35(52)29-14-8-7-9-15-29)47-40(55)34-21-31(60-44(59)50-20-17-28-13-10-11-16-30(28)23-50)24-51(34)42(57)37(27(4)5)49-41(56)36(26(2)3)48-39(54)33-22-45-18-19-46-33/h7-11,13-16,18-19,22,26-27,31-32,34-37H,6,12,17,20-21,23-25H2,1-5H3,(H,47,55)(H,48,54)(H,49,56)/t31-,32?,34+,35-,36-,37-,52?/m1/s1
InChIKey
NGOQCSMXHNBGKT-LTBFQFPDSA-N
Compound name
[(3R,5S)-5-[[1,2-dioxo-1-[(2S)-2-phenylaziridin-1-yl]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

822.40643 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 823.41371 251.5
[M+Na]+ 845.39565 256.3
[M-H]- 821.39915 251.2
[M+NH4]+ 840.44025 253.8
[M+K]+ 861.36959 243.2
[M+H-H2O]+ 805.40369 225.6
[M+HCOO]- 867.40463 254.9
[M+CH3COO]- 881.42028 304.7
[M+Na-2H]- 843.38110 269.2
[M]+ 822.40588 287.4
[M]- 822.40698 287.4
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.