CID 509686

Schembl13480036

Structural Information

Molecular Formula
C40H46N4O9S2
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(=C(C(=C5)OC)O)OC)O
InChI
InChI=1S/C40H46N4O9S2/c1-24(2)21-44(22-32(45)31(17-27-13-8-7-9-14-27)41-36(46)23-53-38-25(3)11-10-12-26(38)4)55(49,50)29-15-16-30-35(20-29)54-40(42-30)43-39(48)28-18-33(51-5)37(47)34(19-28)52-6/h7-16,18-20,24,31-32,45,47H,17,21-23H2,1-6H3,(H,41,46)(H,42,43,48)/t31-,32+/m0/s1
InChIKey
RFWOTPFZGISIRM-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]-4-hydroxy-3,5-dimethoxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

790.2706 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.27788 275.0
[M+Na]+ 813.25982 271.3
[M-H]- 789.26332 283.1
[M+NH4]+ 808.30442 268.4
[M+K]+ 829.23376 271.2
[M+H-H2O]+ 773.26786 264.9
[M+HCOO]- 835.26880 279.1
[M+CH3COO]- 849.28445 296.4
[M+Na-2H]- 811.24527 290.4
[M]+ 790.27005 285.8
[M]- 790.27115 285.8
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