CID 44442896

Chembl395214

Structural Information

Molecular Formula
C36H39Cl2N3O7
SMILES
C1CCC2(C1)[C@H](N(CO2)C(=O)[C@H](C[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H]4[C@@H](COC5=CC=CC=C45)O)O)C(=O)NCC6=C(C=CC=C6Cl)Cl
InChI
InChI=1S/C36H39Cl2N3O7/c37-26-12-8-13-27(38)25(26)19-39-34(45)32-36(15-6-7-16-36)48-21-41(32)35(46)28(42)18-23(17-22-9-2-1-3-10-22)33(44)40-31-24-11-4-5-14-30(24)47-20-29(31)43/h1-5,8-14,23,28-29,31-32,42-43H,6-7,15-21H2,(H,39,45)(H,40,44)/t23-,28+,29-,31+,32-/m1/s1
InChIKey
WGYCAHAFFWMLCV-WNPKSRSGSA-N
Compound name
(4S)-3-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentanoyl]-N-[(2,6-dichlorophenyl)methyl]-1-oxa-3-azaspiro[4.4]nonane-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

695.2165 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 696.22378 255.2
[M+Na]+ 718.20572 253.5
[M-H]- 694.20922 265.8
[M+NH4]+ 713.25032 254.7
[M+K]+ 734.17966 251.7
[M+H-H2O]+ 678.21376 247.4
[M+HCOO]- 740.21470 252.3
[M+CH3COO]- 754.23035 256.7
[M+Na-2H]- 716.19117 246.5
[M]+ 695.21595 255.9
[M]- 695.21705 255.9
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.