PubChemLite - Ak.67s (C29H26N4O2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)OC2=C(OC(=C2)C3=CC=C(C=C3)C4=NCCN4)C5=CC=C(C=C5)C6=NCCN6

InChI

InChI=1S/C29H26N4O2/c1-19-2-12-24(13-3-19)34-26-18-25(20-4-8-22(9-5-20)28-30-14-15-31-28)35-27(26)21-6-10-23(11-7-21)29-32-16-17-33-29/h2-13,18H,14-17H2,1H3,(H,30,31)(H,32,33)

InChIKey

BUIWEUZXAKFRPY-UHFFFAOYSA-N

Compound name

2-[4-[5-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3-(4-methylphenoxy)furan-2-yl]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]+	463.21285	205.0
[M+Na]+	485.19479	210.6
[M-H]-	461.19829	217.9
[M+NH4]+	480.23939	209.3
[M+K]+	501.16873	203.3
[M+H-H2O]+	445.20283	193.5
[M+HCOO]-	507.20377	219.8
[M+CH3COO]-	521.21942	212.4
[M+Na-2H]-	483.18024	198.7
[M]+	462.20502	202.4
[M]-	462.20612	202.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.21285

205.0

[M+Na]+

485.19479

210.6

[M-H]-

461.19829

217.9

[M+NH4]+

480.23939

209.3

[M+K]+

501.16873

203.3

[M+H-H2O]+

445.20283

193.5

[M+HCOO]-

507.20377

219.8

[M+CH3COO]-

521.21942

212.4

[M+Na-2H]-

483.18024

198.7

[M]+

462.20502

202.4

[M]-

462.20612

202.4

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

Ak.67s

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe