CID 5271862

Chembl32406

Structural Information

Molecular Formula
C41H52N8O9
SMILES
CCCC(C(=O)C(=O)NCC1=CC=CO1)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/C41H52N8O9/c1-6-10-30(35(50)39(54)44-20-28-13-9-18-57-28)45-37(52)32-19-29(58-41(56)48-17-14-26-11-7-8-12-27(26)22-48)23-49(32)40(55)34(25(4)5)47-38(53)33(24(2)3)46-36(51)31-21-42-15-16-43-31/h7-9,11-13,15-16,18,21,24-25,29-30,32-34H,6,10,14,17,19-20,22-23H2,1-5H3,(H,44,54)(H,45,52)(H,46,51)(H,47,53)/t29-,30?,32+,33-,34-/m1/s1
InChIKey
JLIWCGBRMZYUBO-RZFFFQCZSA-N
Compound name
[(3R,5S)-5-[[1-(furan-2-ylmethylamino)-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

800.38574 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 801.39302 266.4
[M+Na]+ 823.37496 267.1
[M-H]- 799.37846 267.2
[M+NH4]+ 818.41956 268.4
[M+K]+ 839.34890 262.7
[M+H-H2O]+ 783.38300 243.9
[M+HCOO]- 845.38394 269.0
[M+CH3COO]- 859.39959 271.9
[M+Na-2H]- 821.36041 283.8
[M]+ 800.38519 303.0
[M]- 800.38629 303.0
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.