CID 503783

Chembl54182

Structural Information

Molecular Formula
C35H43N3O5S
SMILES
CC1=CC=CC=C1CNC(=O)[C@@H]2C(SCN2C[C@H](C[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H]4[C@@H](COC5=CC=CC=C45)O)O)(C)C
InChI
InChI=1S/C35H43N3O5S/c1-23-11-7-8-14-25(23)19-36-34(42)32-35(2,3)44-22-38(32)20-27(39)18-26(17-24-12-5-4-6-13-24)33(41)37-31-28-15-9-10-16-30(28)43-21-29(31)40/h4-16,26-27,29,31-32,39-40H,17-22H2,1-3H3,(H,36,42)(H,37,41)/t26-,27+,29-,31+,32-/m1/s1
InChIKey
VILUTCCMDDBKAG-DLOTVTLYSA-N
Compound name
(4R)-3-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

617.29236 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 618.29964 245.5
[M+Na]+ 640.28158 243.6
[M-H]- 616.28508 253.0
[M+NH4]+ 635.32618 246.6
[M+K]+ 656.25552 240.1
[M+H-H2O]+ 600.28962 235.9
[M+HCOO]- 662.29056 249.4
[M+CH3COO]- 676.30621 263.8
[M+Na-2H]- 638.26703 239.9
[M]+ 617.29181 244.8
[M]- 617.29291 244.8
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.