CID 503784

Chembl298393

Structural Information

Molecular Formula
C36H43N3O6S
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](COC5=CC=CC=C45)O)O)(C)C
InChI
InChI=1S/C36H43N3O6S/c1-22-11-10-12-23(2)27(22)19-37-34(43)32-36(3,4)46-21-39(32)35(44)28(40)18-25(17-24-13-6-5-7-14-24)33(42)38-31-26-15-8-9-16-30(26)45-20-29(31)41/h5-16,25,28-29,31-32,40-41H,17-21H2,1-4H3,(H,37,43)(H,38,42)/t25-,28+,29-,31+,32-/m1/s1
InChIKey
SNSQMJFLZPJQFY-KHKYQDNNSA-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-dimethylphenyl)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

645.28723 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.29451 251.8
[M+Na]+ 668.27645 249.6
[M-H]- 644.27995 259.4
[M+NH4]+ 663.32105 251.7
[M+K]+ 684.25039 247.4
[M+H-H2O]+ 628.28449 242.7
[M+HCOO]- 690.28543 254.5
[M+CH3COO]- 704.30108 270.2
[M+Na-2H]- 666.26190 244.8
[M]+ 645.28668 252.0
[M]- 645.28778 252.0
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

patents stripe