CID 5312141

Sodium;[3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]benzoyl]-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-(2h-tetrazol-5-ylmethoxy)phenyl]azanide;hydrate

Structural Information

Molecular Formula
C32H33ClN6O5S2
SMILES
CC(C)(C)C1=CSC(=N1)COC2=CC=CC(=C2)C(=O)NC3=C(C=CC(=C3)CCCS(=O)(=O)C4=CC=C(C=C4)Cl)OCC5=NNN=N5
InChI
InChI=1S/C32H33ClN6O5S2/c1-32(2,3)28-20-45-30(35-28)19-43-24-8-4-7-22(17-24)31(40)34-26-16-21(9-14-27(26)44-18-29-36-38-39-37-29)6-5-15-46(41,42)25-12-10-23(33)11-13-25/h4,7-14,16-17,20H,5-6,15,18-19H2,1-3H3,(H,34,40)(H,36,37,38,39)
InChIKey
ZEZUDOUQZAREDI-UHFFFAOYSA-N
Compound name
3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]-N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-(2H-tetrazol-5-ylmethoxy)phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

680.16425 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.17153 253.2
[M+Na]+ 703.15347 265.9
[M+NH4]+ 698.19807 255.5
[M+K]+ 719.12741 259.7
[M-H]- 679.15697 258.1
[M+Na-2H]- 701.13892 262.2
[M]+ 680.16370 257.4
[M]- 680.16480 257.4
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