CID 5495605

Chembl298189

Structural Information

Molecular Formula
C36H43N3O5S
SMILES
CC1=C(C(=CC=C1)C)CNC(=O)[C@@H]2C(SCN2C(=O)[C@H](C[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H]4[C@@H](CC5=CC=CC=C45)O)O)(C)C
InChI
InChI=1S/C36H43N3O5S/c1-22-11-10-12-23(2)28(22)20-37-34(43)32-36(3,4)45-21-39(32)35(44)30(41)19-26(17-24-13-6-5-7-14-24)33(42)38-31-27-16-9-8-15-25(27)18-29(31)40/h5-16,26,29-32,40-41H,17-21H2,1-4H3,(H,37,43)(H,38,42)/t26-,29-,30+,31+,32-/m1/s1
InChIKey
PLNSJJUTQRVZIK-GIMGQEMRSA-N
Compound name
(4R)-3-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentanoyl]-N-[(2,6-dimethylphenyl)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

629.29236 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.29964 249.3
[M+Na]+ 652.28158 248.1
[M-H]- 628.28508 257.6
[M+NH4]+ 647.32618 253.6
[M+K]+ 668.25552 244.2
[M+H-H2O]+ 612.28962 242.0
[M+HCOO]- 674.29056 255.2
[M+CH3COO]- 688.30621 266.3
[M+Na-2H]- 650.26703 240.1
[M]+ 629.29181 250.2
[M]- 629.29291 250.2
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.