CID 509682

Schembl13480025

Structural Information

Molecular Formula
C37H41N5O6S2
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=N5)O
InChI
InChI=1S/C37H41N5O6S2/c1-24(2)21-42(50(46,47)28-16-17-29-33(20-28)49-37(40-29)41-36(45)30-15-8-9-18-38-30)22-32(43)31(19-27-13-6-5-7-14-27)39-34(44)23-48-35-25(3)11-10-12-26(35)4/h5-18,20,24,31-32,43H,19,21-23H2,1-4H3,(H,39,44)(H,40,41,45)/t31-,32+/m0/s1
InChIKey
RPFDRSIMZAHXPA-AJQTZOPKSA-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]pyridine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

715.2498 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.25708 259.4
[M+Na]+ 738.23902 257.7
[M-H]- 714.24252 268.0
[M+NH4]+ 733.28362 255.4
[M+K]+ 754.21296 254.4
[M+H-H2O]+ 698.24706 249.2
[M+HCOO]- 760.24800 264.8
[M+CH3COO]- 774.26365 282.4
[M+Na-2H]- 736.22447 260.2
[M]+ 715.24925 266.6
[M]- 715.25035 266.6
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