CID 509683

Schembl13480027

Structural Information

Molecular Formula
C38H42N4O8S2
SMILES
CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN(CC(C)C)S(=O)(=O)C3=CC4=C(C=C3)N=C(S4)NC(=O)C5=CC(=CC(=C5)O)O)O
InChI
InChI=1S/C38H42N4O8S2/c1-23(2)20-42(21-33(45)32(15-26-11-6-5-7-12-26)39-35(46)22-50-36-24(3)9-8-10-25(36)4)52(48,49)30-13-14-31-34(19-30)51-38(40-31)41-37(47)27-16-28(43)18-29(44)17-27/h5-14,16-19,23,32-33,43-45H,15,20-22H2,1-4H3,(H,39,46)(H,40,41,47)/t32-,33+/m0/s1
InChIKey
WKNSSJHRIAMISW-JHOUSYSJSA-N
Compound name
N-[6-[[(2R,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-3,5-dihydroxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

746.2444 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.25168 263.3
[M+Na]+ 769.23362 260.2
[M-H]- 745.23712 270.5
[M+NH4]+ 764.27822 258.0
[M+K]+ 785.20756 258.6
[M+H-H2O]+ 729.24166 254.0
[M+HCOO]- 791.24260 266.8
[M+CH3COO]- 805.25825 286.4
[M+Na-2H]- 767.21907 263.3
[M]+ 746.24385 270.6
[M]- 746.24495 270.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe