CID 503788

Chembl433270

Structural Information

Molecular Formula
C34H37Cl2N3O6S
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=C5Cl)Cl)C
InChI
InChI=1S/C34H37Cl2N3O6S/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
KNZXQUNBQJDYHJ-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-dichlorophenyl)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

685.17804 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 686.18532 249.6
[M+Na]+ 708.16726 249.7
[M-H]- 684.17076 257.6
[M+NH4]+ 703.21186 250.1
[M+K]+ 724.14120 246.4
[M+H-H2O]+ 668.17530 242.9
[M+HCOO]- 730.17624 244.8
[M+CH3COO]- 744.19189 270.4
[M+Na-2H]- 706.15271 243.5
[M]+ 685.17749 254.2
[M]- 685.17859 254.2
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.