CID 509658

3-fluoro-n-[6-[[(2r,3s)-3-[(3-fluoro-2-methyl-benzoyl)amino]-2-hydroxy-4-phenyl-butyl]-isobutyl-sulfamoyl]-1,3-benzothiazol-2-yl]-2-methyl-benzamide

Structural Information

Molecular Formula
C37H38F2N4O5S2
SMILES
CC1=C(C=CC=C1F)C(=O)NC2=NC3=C(S2)C=C(C=C3)S(=O)(=O)N(C[C@H]([C@H](CC4=CC=CC=C4)NC(=O)C5=C(C(=CC=C5)F)C)O)CC(C)C
InChI
InChI=1S/C37H38F2N4O5S2/c1-22(2)20-43(21-33(44)32(18-25-10-6-5-7-11-25)40-35(45)27-12-8-14-29(38)23(27)3)50(47,48)26-16-17-31-34(19-26)49-37(41-31)42-36(46)28-13-9-15-30(39)24(28)4/h5-17,19,22,32-33,44H,18,20-21H2,1-4H3,(H,40,45)(H,41,42,46)/t32-,33+/m0/s1
InChIKey
VILODJIZHOSVQH-JHOUSYSJSA-N
Compound name
3-fluoro-N-[6-[[(2R,3S)-3-[(3-fluoro-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

720.22516 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.23244 262.8
[M+Na]+ 743.21438 263.2
[M-H]- 719.21788 270.3
[M+NH4]+ 738.25898 260.3
[M+K]+ 759.18832 258.3
[M+H-H2O]+ 703.22242 251.3
[M+HCOO]- 765.22336 266.9
[M+CH3COO]- 779.23901 285.3
[M+Na-2H]- 741.19983 260.1
[M]+ 720.22461 267.8
[M]- 720.22571 267.8
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

No patent data available for this compound.