CID 509714

Schembl13480090

Structural Information

Molecular Formula
C41H48N4O7S2
SMILES
CC1=C(C(=CC=C1)C)OCC(=O)NC2=NC3=C(S2)C=C(C=C3)S(=O)(=O)N(C[C@H]([C@H](CC4=CC=CC=C4)NC(=O)COC5=C(C=CC=C5C)C)O)CC(C)C
InChI
InChI=1S/C41H48N4O7S2/c1-26(2)22-45(23-35(46)34(20-31-16-8-7-9-17-31)42-37(47)24-51-39-27(3)12-10-13-28(39)4)54(49,50)32-18-19-33-36(21-32)53-41(43-33)44-38(48)25-52-40-29(5)14-11-15-30(40)6/h7-19,21,26,34-35,46H,20,22-25H2,1-6H3,(H,42,47)(H,43,44,48)/t34-,35+/m0/s1
InChIKey
GTRMEVLUIZVUQH-OIDHKYIRSA-N
Compound name
2-(2,6-dimethylphenoxy)-N-[6-[[(2R,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

772.29645 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 773.30373 276.7
[M+Na]+ 795.28567 273.7
[M-H]- 771.28917 285.8
[M+NH4]+ 790.33027 271.7
[M+K]+ 811.25961 271.6
[M+H-H2O]+ 755.29371 266.1
[M+HCOO]- 817.29465 281.7
[M+CH3COO]- 831.31030 295.0
[M+Na-2H]- 793.27112 274.9
[M]+ 772.29590 286.6
[M]- 772.29700 286.6
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