PubChemLite - Schembl2844083 (C23H28FN3O3)

Structural Information

Molecular Formula

SMILES

CC(C)OC1=C(C=C2C(=C1)C(C(O2)C3=CC=C(C=C3)F)C(=O)NC)N4CCC(C4)N

InChI

InChI=1S/C23H28FN3O3/c1-13(2)29-20-10-17-19(11-18(20)27-9-8-16(25)12-27)30-22(21(17)23(28)26-3)14-4-6-15(24)7-5-14/h4-7,10-11,13,16,21-22H,8-9,12,25H2,1-3H3,(H,26,28)

InChIKey

INWKSUYBSVFJED-UHFFFAOYSA-N

Compound name

6-(3-aminopyrrolidin-1-yl)-2-(4-fluorophenyl)-N-methyl-5-propan-2-yloxy-2,3-dihydro-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]+	414.21874	201.0
[M+Na]+	436.20068	206.0
[M-H]-	412.20418	209.5
[M+NH4]+	431.24528	212.5
[M+K]+	452.17462	202.4
[M+H-H2O]+	396.20872	192.1
[M+HCOO]-	458.20966	217.4
[M+CH3COO]-	472.22531	232.2
[M+Na-2H]-	434.18613	195.3
[M]+	413.21091	199.4
[M]-	413.21201	199.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

414.21874

201.0

[M+Na]+

436.20068

206.0

[M-H]-

412.20418

209.5

[M+NH4]+

431.24528

212.5

[M+K]+

452.17462

202.4

[M+H-H2O]+

396.20872

192.1

[M+HCOO]-

458.20966

217.4

[M+CH3COO]-

472.22531

232.2

[M+Na-2H]-

434.18613

195.3

[M]+

413.21091

199.4

[M]-

413.21201

199.4

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

Schembl2844083

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe