PubChemLite - Schembl2840210 (C27H29FN2O4)

Structural Information

Molecular Formula

SMILES

CC(C)OC1=C(C=C2C(=C1)C(=C(O2)C3=CC=C(C=C3)F)C(=O)NC)C4CCCN4C(=O)C5CC5

InChI

InChI=1S/C27H29FN2O4/c1-15(2)33-22-14-20-23(13-19(22)21-5-4-12-30(21)27(32)17-6-7-17)34-25(24(20)26(31)29-3)16-8-10-18(28)11-9-16/h8-11,13-15,17,21H,4-7,12H2,1-3H3,(H,29,31)

InChIKey

LYUQJWJAVNNZRP-UHFFFAOYSA-N

Compound name

6-[1-(cyclopropanecarbonyl)pyrrolidin-2-yl]-2-(4-fluorophenyl)-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]+	465.21840	203.8
[M+Na]+	487.20034	211.3
[M-H]-	463.20384	216.2
[M+NH4]+	482.24494	209.1
[M+K]+	503.17428	206.3
[M+H-H2O]+	447.20838	195.9
[M+HCOO]-	509.20932	220.8
[M+CH3COO]-	523.22497	239.4
[M+Na-2H]-	485.18579	198.3
[M]+	464.21057	209.0
[M]-	464.21167	209.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.21840

203.8

[M+Na]+

487.20034

211.3

[M-H]-

463.20384

216.2

[M+NH4]+

482.24494

209.1

[M+K]+

503.17428

206.3

[M+H-H2O]+

447.20838

195.9

[M+HCOO]-

509.20932

220.8

[M+CH3COO]-

523.22497

239.4

[M+Na-2H]-

485.18579

198.3

[M]+

464.21057

209.0

[M]-

464.21167

209.0

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

Schembl2840210

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe