CID 509687

Schembl13480035

Structural Information

Molecular Formula
C39H44N4O7S2
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=C(C(=CC=C5)O)C)O
InChI
InChI=1S/C39H44N4O7S2/c1-24(2)21-43(22-34(45)32(19-28-13-7-6-8-14-28)40-36(46)23-50-37-25(3)11-9-12-26(37)4)52(48,49)29-17-18-31-35(20-29)51-39(41-31)42-38(47)30-15-10-16-33(44)27(30)5/h6-18,20,24,32,34,44-45H,19,21-23H2,1-5H3,(H,40,46)(H,41,42,47)/t32-,34+/m0/s1
InChIKey
YWPGILHNVOSEKI-UZNNEEJFSA-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-hydroxy-2-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

744.26514 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 745.27242 267.4
[M+Na]+ 767.25436 265.0
[M-H]- 743.25786 275.7
[M+NH4]+ 762.29896 263.0
[M+K]+ 783.22830 262.6
[M+H-H2O]+ 727.26240 257.7
[M+HCOO]- 789.26334 271.7
[M+CH3COO]- 803.27899 288.4
[M+Na-2H]- 765.23981 266.3
[M]+ 744.26459 275.3
[M]- 744.26569 275.3
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