CID 5479478

Chembl345868

Structural Information

Molecular Formula
C53H58N6O5
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)C2=NC3=CC=CC=C3C=C2)NC(=O)[C@H](CC4=CC=CC=C4)CC(C[C@@H](CC5=CC=CC=C5)C(=O)N[C@H]6CCCC[C@@H]6NC(=O)C7=NC8=CC=CC=C8C=C7)O
InChI
InChI=1S/C53H58N6O5/c60-41(33-39(31-35-15-3-1-4-16-35)50(61)56-44-23-11-13-25-46(44)58-52(63)48-29-27-37-19-7-9-21-42(37)54-48)34-40(32-36-17-5-2-6-18-36)51(62)57-45-24-12-14-26-47(45)59-53(64)49-30-28-38-20-8-10-22-43(38)55-49/h1-10,15-22,27-30,39-41,44-47,60H,11-14,23-26,31-34H2,(H,56,61)(H,57,62)(H,58,63)(H,59,64)/t39-,40-,44+,45+,46+,47+/m1/s1
InChIKey
SURWJUSOPZODJW-GJAPSMEESA-N
Compound name
(2R,6R)-2,6-dibenzyl-4-hydroxy-N,N'-bis[(1S,2S)-2-(quinoline-2-carbonylamino)cyclohexyl]heptanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

858.4469 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 859.45418 264.0
[M+Na]+ 881.43612 250.9
[M-H]- 857.43962 271.9
[M+NH4]+ 876.48072 248.6
[M+K]+ 897.41006 248.4
[M+H-H2O]+ 841.44416 246.9
[M+HCOO]- 903.44510 265.3
[M+CH3COO]- 917.46075 258.6
[M+Na-2H]- 879.42157 295.1
[M]+ 858.44635 253.1
[M]- 858.44745 253.1
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.