PubChemLite - Schembl5032931 (C31H32N4O3)

Structural Information

Molecular Formula

SMILES

C1CN=C(N1)C2=CC=C(C=C2)OCCCCCOC3=CC=C(C=C3)C4=CC5=C(O4)C=CC(=C5)C6=NCCN6

InChI

InChI=1S/C31H32N4O3/c1(3-19-37-27-11-6-23(7-12-27)30-32-14-15-33-30)2-18-36-26-9-4-22(5-10-26)29-21-25-20-24(8-13-28(25)38-29)31-34-16-17-35-31/h4-13,20-21H,1-3,14-19H2,(H,32,33)(H,34,35)

InChIKey

MOVGHXYNVZQEHI-UHFFFAOYSA-N

Compound name

2-[4-[5-[4-[5-(4,5-dihydro-1H-imidazol-2-yl)-1-benzofuran-2-yl]phenoxy]pentoxy]phenyl]-4,5-dihydro-1H-imidazole

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]+	509.25472	215.1
[M+Na]+	531.23666	219.5
[M-H]-	507.24016	225.3
[M+NH4]+	526.28126	218.5
[M+K]+	547.21060	212.5
[M+H-H2O]+	491.24470	203.4
[M+HCOO]-	553.24564	229.2
[M+CH3COO]-	567.26129	221.3
[M+Na-2H]-	529.22211	210.2
[M]+	508.24689	216.4
[M]-	508.24799	216.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.25472

215.1

[M+Na]+

531.23666

219.5

[M-H]-

507.24016

225.3

[M+NH4]+

526.28126

218.5

[M+K]+

547.21060

212.5

[M+H-H2O]+

491.24470

203.4

[M+HCOO]-

553.24564

229.2

[M+CH3COO]-

567.26129

221.3

[M+Na-2H]-

529.22211

210.2

[M]+

508.24689

216.4

[M]-

508.24799

216.4

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

Schembl5032931

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe