CID 5272065

Chembl433236

Structural Information

Molecular Formula
C40H56N8O8
SMILES
CCCC(C(=O)C(=O)NC(C)(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/C40H56N8O8/c1-9-12-28(33(49)37(53)46-40(6,7)8)43-35(51)30-19-27(56-39(55)47-18-15-25-13-10-11-14-26(25)21-47)22-48(30)38(54)32(24(4)5)45-36(52)31(23(2)3)44-34(50)29-20-41-16-17-42-29/h10-11,13-14,16-17,20,23-24,27-28,30-32H,9,12,15,18-19,21-22H2,1-8H3,(H,43,51)(H,44,50)(H,45,52)(H,46,53)/t27-,28?,30+,31-,32-/m1/s1
InChIKey
DTXHXNLHQCDHKY-YSPTWPDASA-N
Compound name
[(3R,5S)-5-[[1-(tert-butylamino)-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-dihydro-1H-isoquinoline-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

776.4221 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 777.42938 262.6
[M+Na]+ 799.41132 263.7
[M-H]- 775.41482 262.1
[M+NH4]+ 794.45592 264.0
[M+K]+ 815.38526 253.2
[M+H-H2O]+ 759.41936 238.6
[M+HCOO]- 821.42030 264.8
[M+CH3COO]- 835.43595 303.5
[M+Na-2H]- 797.39677 282.4
[M]+ 776.42155 297.6
[M]- 776.42265 297.6
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.