CID 503787

Chembl52669

Structural Information

Molecular Formula
C35H40ClN3O6S
SMILES
CC1=C(C(=CC=C1)Cl)CNC(=O)[C@@H]2C(SCN2C(=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)C
InChI
InChI=1S/C35H40ClN3O6S/c1-21-10-9-14-26(36)25(21)18-37-33(43)31-35(2,3)46-20-39(31)34(44)27(40)17-23(16-22-11-5-4-6-12-22)32(42)38-30-24-13-7-8-15-29(24)45-19-28(30)41/h4-15,23,27-28,30-31,40-41H,16-20H2,1-3H3,(H,37,43)(H,38,42)/t23-,27+,28-,30+,31-/m1/s1
InChIKey
FQPGLEJBVZRHEH-WKDJKUHSSA-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-oxopentanoyl]-N-[(2-chloro-6-methylphenyl)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

665.2326 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 666.23988 251.9
[M+Na]+ 688.22182 251.1
[M-H]- 664.22532 260.1
[M+NH4]+ 683.26642 252.3
[M+K]+ 704.19576 248.0
[M+H-H2O]+ 648.22986 244.1
[M+HCOO]- 710.23080 251.0
[M+CH3COO]- 724.24645 270.4
[M+Na-2H]- 686.20727 245.4
[M]+ 665.23205 254.8
[M]- 665.23315 254.8
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.