CID 504412

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

Structural Information

Molecular Formula
C39H52N8O8
SMILES
CCC[C@@H](C(=O)C(=O)N1CCC1)NC(=O)C2C[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/C39H52N8O8/c1-6-10-28(33(48)38(53)45-16-9-17-45)42-35(50)30-19-27(55-39(54)46-18-13-25-11-7-8-12-26(25)21-46)22-47(30)37(52)32(24(4)5)44-36(51)31(23(2)3)43-34(49)29-20-40-14-15-41-29/h7-8,11-12,14-15,20,23-24,27-28,30-32H,6,9-10,13,16-19,21-22H2,1-5H3,(H,42,50)(H,43,49)(H,44,51)/t27-,28+,30?,31+,32+/m1/s1
InChIKey
UGSJFBAADOVVGL-HOGGARKNSA-N
Compound name
[(3R)-5-[[(3S)-1-(azetidin-1-yl)-1,2-dioxohexan-3-yl]carbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-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

760.3908 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 761.39808 264.7
[M+Na]+ 783.38002 265.0
[M-H]- 759.38352 261.9
[M+NH4]+ 778.42462 264.9
[M+K]+ 799.35396 254.0
[M+H-H2O]+ 743.38806 240.2
[M+HCOO]- 805.38900 265.8
[M+CH3COO]- 819.40465 296.5
[M+Na-2H]- 781.36547 278.4
[M]+ 760.39025 295.2
[M]- 760.39135 295.2
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.