PubChemLite - Schembl2841638 (C23H27FN2O6S)

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(CC(C)O)S(=O)(=O)C

InChI

InChI=1S/C23H27FN2O6S/c1-13(2)31-20-10-17-19(11-18(20)26(12-14(3)27)33(5,29)30)32-22(21(17)23(28)25-4)15-6-8-16(24)9-7-15/h6-11,13-14,27H,12H2,1-5H3,(H,25,28)

InChIKey

QAXXWWZLUNNRGV-UHFFFAOYSA-N

Compound name

2-(4-fluorophenyl)-6-[2-hydroxypropyl(methylsulfonyl)amino]-N-methyl-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]+	479.16466	212.8
[M+Na]+	501.14660	218.8
[M-H]-	477.15010	220.3
[M+NH4]+	496.19120	221.9
[M+K]+	517.12054	217.8
[M+H-H2O]+	461.15464	204.6
[M+HCOO]-	523.15558	226.9
[M+CH3COO]-	537.17123	242.5
[M+Na-2H]-	499.13205	211.5
[M]+	478.15683	221.8
[M]-	478.15793	221.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.16466

212.8

[M+Na]+

501.14660

218.8

[M-H]-

477.15010

220.3

[M+NH4]+

496.19120

221.9

[M+K]+

517.12054

217.8

[M+H-H2O]+

461.15464

204.6

[M+HCOO]-

523.15558

226.9

[M+CH3COO]-

537.17123

242.5

[M+Na-2H]-

499.13205

211.5

[M]+

478.15683

221.8

[M]-

478.15793

221.8

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

Schembl2841638

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe