CID 16072577

Chembl403526

Structural Information

Molecular Formula
C33H37ClN4O6S
SMILES
CC1=C(C(=CC=C1)C)CNC(=O)[C@@H]2C(SCN2C(=O)[C@H]([C@H](CC3=CC4=C(C=C3)OCO4)NC(=O)C5=C(C(=CC=C5)N)Cl)O)(C)C
InChI
InChI=1S/C33H37ClN4O6S/c1-18-7-5-8-19(2)22(18)15-36-31(41)29-33(3,4)45-16-38(29)32(42)28(39)24(13-20-11-12-25-26(14-20)44-17-43-25)37-30(40)21-9-6-10-23(35)27(21)34/h5-12,14,24,28-29,39H,13,15-17,35H2,1-4H3,(H,36,41)(H,37,40)/t24-,28-,29+/m0/s1
InChIKey
AUGWMEGRUVDLOM-RVVSJWLRSA-N
Compound name
(4R)-3-[(2S,3S)-3-[(3-amino-2-chlorobenzoyl)amino]-4-(1,3-benzodioxol-5-yl)-2-hydroxybutanoyl]-N-[(2,6-dimethylphenyl)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

652.2122 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.21948 254.6
[M+Na]+ 675.20142 256.1
[M-H]- 651.20492 266.1
[M+NH4]+ 670.24602 256.8
[M+K]+ 691.17536 254.7
[M+H-H2O]+ 635.20946 248.7
[M+HCOO]- 697.21040 257.6
[M+CH3COO]- 711.22605 272.9
[M+Na-2H]- 673.18687 246.9
[M]+ 652.21165 260.4
[M]- 652.21275 260.4
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