CID 509618

2-(2,6-dimethylphenoxy)-n-[6-[[(2r,3s)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenyl-butyl]-(2-pyridylmethyl)sulfamoyl]-1,3-benzothiazol-2-yl]acetamide

Structural Information

Molecular Formula
C43H45N5O7S2
SMILES
CC1=C(C(=CC=C1)C)OCC(=O)NC2=NC3=C(S2)C=C(C=C3)S(=O)(=O)N(CC4=CC=CC=N4)C[C@H]([C@H](CC5=CC=CC=C5)NC(=O)COC6=C(C=CC=C6C)C)O
InChI
InChI=1S/C43H45N5O7S2/c1-28-12-10-13-29(2)41(28)54-26-39(50)45-36(22-32-16-6-5-7-17-32)37(49)25-48(24-33-18-8-9-21-44-33)57(52,53)34-19-20-35-38(23-34)56-43(46-35)47-40(51)27-55-42-30(3)14-11-15-31(42)4/h5-21,23,36-37,49H,22,24-27H2,1-4H3,(H,45,50)(H,46,47,51)/t36-,37+/m0/s1
InChIKey
NTGVRWHKXYTRFK-PQQNNWGCSA-N
Compound name
2-(2,6-dimethylphenoxy)-N-[6-[[(2R,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutyl]-(pyridin-2-ylmethyl)sulfamoyl]-1,3-benzothiazol-2-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

807.27606 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 808.28334 276.1
[M+Na]+ 830.26528 273.8
[M-H]- 806.26878 287.2
[M+NH4]+ 825.30988 268.1
[M+K]+ 846.23922 270.9
[M+H-H2O]+ 790.27332 264.5
[M+HCOO]- 852.27426 281.7
[M+CH3COO]- 866.28991 297.4
[M+Na-2H]- 828.25073 277.6
[M]+ 807.27551 284.6
[M]- 807.27661 284.6
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

No patent data available for this compound.