CID 5271593

Chembl33248

Structural Information

Molecular Formula
C43H54N8O8
SMILES
CCCC(C(=O)C(=O)NCC1=CC=CC=C1)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/C43H54N8O8/c1-6-12-32(37(52)41(56)46-22-28-13-8-7-9-14-28)47-39(54)34-21-31(59-43(58)50-20-17-29-15-10-11-16-30(29)24-50)25-51(34)42(57)36(27(4)5)49-40(55)35(26(2)3)48-38(53)33-23-44-18-19-45-33/h7-11,13-16,18-19,23,26-27,31-32,34-36H,6,12,17,20-22,24-25H2,1-5H3,(H,46,56)(H,47,54)(H,48,53)(H,49,55)/t31-,32?,34+,35-,36-/m1/s1
InChIKey
UOUIQOBHGHJVGY-ZZRLMUSTSA-N
Compound name
[(3R,5S)-5-[[1-(benzylamino)-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

810.40643 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 811.41371 267.6
[M+Na]+ 833.39565 269.4
[M-H]- 809.39915 267.6
[M+NH4]+ 828.44025 269.5
[M+K]+ 849.36959 259.4
[M+H-H2O]+ 793.40369 242.8
[M+HCOO]- 855.40463 270.2
[M+CH3COO]- 869.42028 307.8
[M+Na-2H]- 831.38110 287.6
[M]+ 810.40588 306.4
[M]- 810.40698 306.4
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.