CID 49778058

[(3r,5s)-5-[[(1s)-1-[2-(cyclopropylamino)-2-oxo-acetyl]butyl]carbamoyl]-1-[(2r)-3-methyl-2-[[(2r)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4,4a,8a-tetrahydro-1h-isoquinoline-2-carboxylate

Structural Information

Molecular Formula
C39H54N8O8
SMILES
CCC[C@@H](C(=O)C(=O)NC1CC1)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)N4CCC5C=CC=CC5C4
InChI
InChI=1S/C39H54N8O8/c1-6-9-28(33(48)37(52)42-26-12-13-26)43-35(50)30-18-27(55-39(54)46-17-14-24-10-7-8-11-25(24)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/h7-8,10-11,15-16,19,22-28,30-32H,6,9,12-14,17-18,20-21H2,1-5H3,(H,42,52)(H,43,50)(H,44,49)(H,45,51)/t24?,25?,27-,28+,30+,31-,32-/m1/s1
InChIKey
XEDMCSHXPBPUFD-CSSXZEKISA-N
Compound name
[(3R,5S)-5-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-[(2R)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4,4a,8a-tetrahydro-1H-isoquinoline-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

762.40643 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 763.41371 248.7
[M+Na]+ 785.39565 251.2
[M-H]- 761.39915 247.9
[M+NH4]+ 780.44025 250.3
[M+K]+ 801.36959 242.0
[M+H-H2O]+ 745.40369 223.6
[M+HCOO]- 807.40463 251.5
[M+CH3COO]- 821.42028 298.5
[M+Na-2H]- 783.38110 269.6
[M]+ 762.40588 280.8
[M]- 762.40698 280.8
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.