PubChemLite - Schembl3542343 (C29H27FN2O8S)

Structural Information

Molecular Formula

SMILES

CC1(OC2=C(C=CC(=C2)COC3=C(C=C4C(=C3)C(=C(O4)C5=CC=C(C=C5)F)C(=O)NC)N(C)S(=O)(=O)C)C(=O)O1)C

InChI

InChI=1S/C29H27FN2O8S/c1-29(2)39-23-12-16(6-11-19(23)28(34)40-29)15-37-24-13-20-22(14-21(24)32(4)41(5,35)36)38-26(25(20)27(33)31-3)17-7-9-18(30)10-8-17/h6-14H,15H2,1-5H3,(H,31,33)

InChIKey

PHTRJELTPJSJMD-UHFFFAOYSA-N

Compound name

5-[(2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl)methoxy]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-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]+	583.15448	238.5
[M+Na]+	605.13642	246.8
[M-H]-	581.13992	252.4
[M+NH4]+	600.18102	243.8
[M+K]+	621.11036	248.4
[M+H-H2O]+	565.14446	229.4
[M+HCOO]-	627.14540	250.6
[M+CH3COO]-	641.16105	263.7
[M+Na-2H]-	603.12187	241.5
[M]+	582.14665	250.6
[M]-	582.14775	250.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.15448

238.5

[M+Na]+

605.13642

246.8

[M-H]-

581.13992

252.4

[M+NH4]+

600.18102

243.8

[M+K]+

621.11036

248.4

[M+H-H2O]+

565.14446

229.4

[M+HCOO]-

627.14540

250.6

[M+CH3COO]-

641.16105

263.7

[M+Na-2H]-

603.12187

241.5

[M]+

582.14665

250.6

[M]-

582.14775

250.6

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

Schembl3542343

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe