PubChemLite - Chembl167317 (C28H25N5O)

Structural Information

Molecular Formula

SMILES

C1CN=C(N1)C2=CC=C(C=C2)OC3=CC=C(C=C3)/C=C/C4=CC5=C(N4)C=C(C=C5)C6=NCCN6

InChI

InChI=1S/C28H25N5O/c1(8-23-17-21-4-5-22(18-26(21)33-23)28-31-15-16-32-28)19-2-9-24(10-3-19)34-25-11-6-20(7-12-25)27-29-13-14-30-27/h1-12,17-18,33H,13-16H2,(H,29,30)(H,31,32)/b8-1+

InChIKey

KFBKLOLAEPUOEC-UNXLUWIOSA-N

Compound name

6-(4,5-dihydro-1H-imidazol-2-yl)-2-[(E)-2-[4-[4-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]phenyl]ethenyl]-1H-indole

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]+	448.21318	202.0
[M+Na]+	470.19512	208.1
[M-H]-	446.19862	209.9
[M+NH4]+	465.23972	207.4
[M+K]+	486.16906	197.6
[M+H-H2O]+	430.20316	190.1
[M+HCOO]-	492.20410	215.3
[M+CH3COO]-	506.21975	208.4
[M+Na-2H]-	468.18057	197.8
[M]+	447.20535	197.6
[M]-	447.20645	197.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.21318

202.0

[M+Na]+

470.19512

208.1

[M-H]-

446.19862

209.9

[M+NH4]+

465.23972

207.4

[M+K]+

486.16906

197.6

[M+H-H2O]+

430.20316

190.1

[M+HCOO]-

492.20410

215.3

[M+CH3COO]-

506.21975

208.4

[M+Na-2H]-

468.18057

197.8

[M]+

447.20535

197.6

[M]-

447.20645

197.6

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

Chembl167317

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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