PubChemLite - 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]+	473.25472	210.7
[M+Na]+	495.23666	215.2
[M-H]-	471.24016	220.3
[M+NH4]+	490.28126	215.2
[M+K]+	511.21060	209.2
[M+H-H2O]+	455.24470	199.5
[M+HCOO]-	517.24564	225.0
[M+CH3COO]-	531.26129	217.5
[M+Na-2H]-	493.22211	203.3
[M]+	472.24689	211.6
[M]-	472.24799	211.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.25472

210.7

[M+Na]+

495.23666

215.2

[M-H]-

471.24016

220.3

[M+NH4]+

490.28126

215.2

[M+K]+

511.21060

209.2

[M+H-H2O]+

455.24470

199.5

[M+HCOO]-

517.24564

225.0

[M+CH3COO]-

531.26129

217.5

[M+Na-2H]-

493.22211

203.3

[M]+

472.24689

211.6

[M]-

472.24799

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