CID 503789

Chembl52670

Structural Information

Molecular Formula
C34H37F2N3O6S
SMILES
CC1([C@H](N(CS1)C(=O)[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](COC4=CC=CC=C34)O)O)C(=O)NCC5=C(C=CC=C5F)F)C
InChI
InChI=1S/C34H37F2N3O6S/c1-34(2)30(32(43)37-17-23-24(35)12-8-13-25(23)36)39(19-46-34)33(44)26(40)16-21(15-20-9-4-3-5-10-20)31(42)38-29-22-11-6-7-14-28(22)45-18-27(29)41/h3-14,21,26-27,29-30,40-41H,15-19H2,1-2H3,(H,37,43)(H,38,42)/t21-,26+,27-,29+,30-/m1/s1
InChIKey
WTLQAIXBBCWLQT-JXCVSLFXSA-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-[(2,6-difluorophenyl)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

653.2371 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.24438 249.7
[M+Na]+ 676.22632 248.7
[M-H]- 652.22982 255.0
[M+NH4]+ 671.27092 249.2
[M+K]+ 692.20026 245.7
[M+H-H2O]+ 636.23436 239.1
[M+HCOO]- 698.23530 251.1
[M+CH3COO]- 712.25095 269.5
[M+Na-2H]- 674.21177 242.6
[M]+ 653.23655 247.6
[M]- 653.23765 247.6
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.