PubChemLite - Schembl2856812 (C23H25FN6O5S)

Structural Information

Molecular Formula

SMILES

CC(C)OC1=C(C=C2C(=C1)C(=C(O2)C3=CC=C(C=C3)F)C(=O)NC)N(C(C)C4=NNN=N4)S(=O)(=O)C

InChI

InChI=1S/C23H25FN6O5S/c1-12(2)34-19-10-16-18(11-17(19)30(36(5,32)33)13(3)22-26-28-29-27-22)35-21(20(16)23(31)25-4)14-6-8-15(24)9-7-14/h6-13H,1-5H3,(H,25,31)(H,26,27,28,29)

InChIKey

CBFAFKHWGHWTDB-UHFFFAOYSA-N

Compound name

2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl-[1-(2H-tetrazol-5-yl)ethyl]amino]-5-propan-2-yloxy-1-benzofuran-3-carboxamide

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]+	517.16638	218.8
[M+Na]+	539.14832	226.2
[M-H]-	515.15182	226.3
[M+NH4]+	534.19292	222.7
[M+K]+	555.12226	223.9
[M+H-H2O]+	499.15636	209.9
[M+HCOO]-	561.15730	230.2
[M+CH3COO]-	575.17295	246.7
[M+Na-2H]-	537.13377	217.3
[M]+	516.15855	227.0
[M]-	516.15965	227.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.16638

218.8

[M+Na]+

539.14832

226.2

[M-H]-

515.15182

226.3

[M+NH4]+

534.19292

222.7

[M+K]+

555.12226

223.9

[M+H-H2O]+

499.15636

209.9

[M+HCOO]-

561.15730

230.2

[M+CH3COO]-

575.17295

246.7

[M+Na-2H]-

537.13377

217.3

[M]+

516.15855

227.0

[M]-

516.15965

227.0

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

Schembl2856812

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe