CID 5271595

Chembl32666

Structural Information

Molecular Formula
C39H54N8O8
SMILES
CCCC(C(=O)C(=O)NC(C)C)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)NC(=O)C2=NC=CN=C2)OC(=O)N3CCC4=CC=CC=C4C3
InChI
InChI=1S/C39H54N8O8/c1-8-11-28(33(48)37(52)42-24(6)7)43-35(50)30-18-27(55-39(54)46-17-14-25-12-9-10-13-26(25)20-46)21-47(30)38(53)32(23(4)5)45-36(51)31(22(2)3)44-34(49)29-19-40-15-16-41-29/h9-10,12-13,15-16,19,22-24,27-28,30-32H,8,11,14,17-18,20-21H2,1-7H3,(H,42,52)(H,43,50)(H,44,49)(H,45,51)/t27-,28?,30+,31-,32-/m1/s1
InChIKey
HKQQBIJSNXWZIM-YSPTWPDASA-N
Compound name
[(3R,5S)-5-[[1,2-dioxo-1-(propan-2-ylamino)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

762.40643 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 763.41371 263.6
[M+Na]+ 785.39565 263.8
[M-H]- 761.39915 263.3
[M+NH4]+ 780.44025 264.9
[M+K]+ 801.36959 254.3
[M+H-H2O]+ 745.40369 239.7
[M+HCOO]- 807.40463 265.7
[M+CH3COO]- 821.42028 302.0
[M+Na-2H]- 783.38110 284.0
[M]+ 762.40588 300.3
[M]- 762.40698 300.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.