Ak.54 (C28H32N4O3)

Structural Information

Molecular Formula

SMILES

C1CN(C(=N1)C2=CC=C(C=C2)C3=CC=C(O3)C4=CC=C(C=C4)C5=NCCN5CCCO)CCCO

InChI

InChI=1S/C28H32N4O3/c33-19-1-15-31-17-13-29-27(31)23-7-3-21(4-8-23)25-11-12-26(35-25)22-5-9-24(10-6-22)28-30-14-18-32(28)16-2-20-34/h3-12,33-34H,1-2,13-20H2

InChIKey

CEJNFHMOQQPRME-UHFFFAOYSA-N

Compound name

3-[2-[4-[5-[4-[1-(3-hydroxypropyl)-4,5-dihydroimidazol-2-yl]phenyl]furan-2-yl]phenyl]-4,5-dihydroimidazol-1-yl]propan-1-ol

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]+	473.254716	210.7
[M+Na]+	495.236658	215.2
[M-H]-	471.240164	220.3
[M+NH4]+	490.281263	215.2
[M+K]+	511.210598	209.2
[M+H-H2O]+	455.244700	199.5
[M+HCOO]-	517.245641	225.0
[M+CH3COO]-	531.261291	217.5
[M+Na-2H]-	493.222106	203.3
[M]+	472.24689142	211.6
[M]-	472.24798858	211.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.254716

210.7

[M+Na]+

495.236658

215.2

[M-H]-

471.240164

220.3

[M+NH4]+

490.281263

215.2

[M+K]+

511.210598

209.2

[M+H-H2O]+

455.244700

199.5

[M+HCOO]-

517.245641

225.0

[M+CH3COO]-

531.261291

217.5

[M+Na-2H]-

493.222106

203.3

[M]+

472.24689142

211.6

[M]-

472.24798858

211.6

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

Ak.54

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe