CID 503791

Chembl299884

Structural Information

Molecular Formula
C35H42N4O6S
SMILES
CC1=C(C(=NC=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/C35H42N4O6S/c1-21-14-15-36-22(2)26(21)18-37-33(43)31-35(3,4)46-20-39(31)34(44)27(40)17-24(16-23-10-6-5-7-11-23)32(42)38-30-25-12-8-9-13-29(25)45-19-28(30)41/h5-15,24,27-28,30-31,40-41H,16-20H2,1-4H3,(H,37,43)(H,38,42)/t24-,27+,28-,30+,31-/m1/s1
InChIKey
SFNAMQNOKAGOEZ-WGHHUXKWSA-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-[(2,4-dimethylpyridin-3-yl)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

646.28253 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.28981 249.9
[M+Na]+ 669.27175 248.2
[M-H]- 645.27525 256.7
[M+NH4]+ 664.31635 248.4
[M+K]+ 685.24569 245.8
[M+H-H2O]+ 629.27979 240.4
[M+HCOO]- 691.28073 251.8
[M+CH3COO]- 705.29638 270.0
[M+Na-2H]- 667.25720 243.6
[M]+ 646.28198 250.3
[M]- 646.28308 250.3
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.