PubChemLite - 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 (C32H33ClN6O5S2)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	681.17153	252.9
[M+Na]+	703.15347	259.5
[M-H]-	679.15697	262.8
[M+NH4]+	698.19807	250.1
[M+K]+	719.12741	251.7
[M+H-H2O]+	663.16151	243.6
[M+HCOO]-	725.16245	254.9
[M+CH3COO]-	739.17810	261.3
[M+Na-2H]-	701.13892	251.8
[M]+	680.16370	262.8
[M]-	680.16480	262.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

681.17153

252.9

[M+Na]+

703.15347

259.5

[M-H]-

679.15697

262.8

[M+NH4]+

698.19807

250.1

[M+K]+

719.12741

251.7

[M+H-H2O]+

663.16151

243.6

[M+HCOO]-

725.16245

254.9

[M+CH3COO]-

739.17810

261.3

[M+Na-2H]-

701.13892

251.8

[M]+

680.16370

262.8

[M]-

680.16480

262.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

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

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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