PubChemLite - Schembl2870658 (C27H31FN2O7S)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=C(OC2=CC(=C(C=C21)OCC3(CC3)CO)N(CC4(CC4)CO)S(=O)(=O)C)C5=CC=C(C=C5)F

InChI

InChI=1S/C27H31FN2O7S/c1-29-25(33)23-19-11-22(36-16-27(15-32)9-10-27)20(30(38(2,34)35)13-26(14-31)7-8-26)12-21(19)37-24(23)17-3-5-18(28)6-4-17/h3-6,11-12,31-32H,7-10,13-16H2,1-2H3,(H,29,33)

InChIKey

RTTIXAGDAVVIKS-UHFFFAOYSA-N

Compound name

2-(4-fluorophenyl)-5-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-[[1-(hydroxymethyl)cyclopropyl]methyl-methylsulfonylamino]-N-methyl-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]+	547.19088	202.9
[M+Na]+	569.17282	207.8
[M-H]-	545.17632	212.6
[M+NH4]+	564.21742	202.3
[M+K]+	585.14676	207.5
[M+H-H2O]+	529.18086	199.8
[M+HCOO]-	591.18180	213.4
[M+CH3COO]-	605.19745	249.5
[M+Na-2H]-	567.15827	205.7
[M]+	546.18305	215.7
[M]-	546.18415	215.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.19088

202.9

[M+Na]+

569.17282

207.8

[M-H]-

545.17632

212.6

[M+NH4]+

564.21742

202.3

[M+K]+

585.14676

207.5

[M+H-H2O]+

529.18086

199.8

[M+HCOO]-

591.18180

213.4

[M+CH3COO]-

605.19745

249.5

[M+Na-2H]-

567.15827

205.7

[M]+

546.18305

215.7

[M]-

546.18415

215.7

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

Schembl2870658

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe