CID 5271596

Chembl287035

Structural Information

Molecular Formula
C40H54N8O8
SMILES
CCCC(C(=O)C(=O)NC1CCC1)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)N4CCC5=CC=CC=C5C4
InChI
InChI=1S/C40H54N8O8/c1-6-10-29(34(49)38(53)43-27-13-9-14-27)44-36(51)31-19-28(56-40(55)47-18-15-25-11-7-8-12-26(25)21-47)22-48(31)39(54)33(24(4)5)46-37(52)32(23(2)3)45-35(50)30-20-41-16-17-42-30/h7-8,11-12,16-17,20,23-24,27-29,31-33H,6,9-10,13-15,18-19,21-22H2,1-5H3,(H,43,53)(H,44,51)(H,45,50)(H,46,52)/t28-,29?,31+,32-,33-/m1/s1
InChIKey
VAQLHNZPTYOLTA-IYXKRGPMSA-N
Compound name
[(3R,5S)-5-[[1-(cyclobutylamino)-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

774.40643 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 775.41371 271.0
[M+Na]+ 797.39565 271.1
[M-H]- 773.39915 269.6
[M+NH4]+ 792.44025 271.7
[M+K]+ 813.36959 262.4
[M+H-H2O]+ 757.40369 246.5
[M+HCOO]- 819.40463 272.4
[M+CH3COO]- 833.42028 302.1
[M+Na-2H]- 795.38110 289.0
[M]+ 774.40588 303.6
[M]- 774.40698 303.6
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.