PubChemLite - Chembl25403 (C23H26N4O2)

Structural Information

Molecular Formula

SMILES

C1CN=C(N1)C2=CC=C(C=C2)OC[C@@H]3C[C@H]3COC4=CC=C(C=C4)C5=NCCN5

InChI

InChI=1S/C23H26N4O2/c1-5-20(6-2-16(1)22-24-9-10-25-22)28-14-18-13-19(18)15-29-21-7-3-17(4-8-21)23-26-11-12-27-23/h1-8,18-19H,9-15H2,(H,24,25)(H,26,27)/t18-,19-/m0/s1

InChIKey

QBRHZYXVXTUXBM-OALUTQOASA-N

Compound name

2-[4-[[(1R,2R)-2-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]methyl]cyclopropyl]methoxy]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]+	391.21285	191.7
[M+Na]+	413.19479	198.0
[M-H]-	389.19829	199.5
[M+NH4]+	408.23939	194.5
[M+K]+	429.16873	189.7
[M+H-H2O]+	373.20283	181.0
[M+HCOO]-	435.20377	207.4
[M+CH3COO]-	449.21942	198.8
[M+Na-2H]-	411.18024	189.1
[M]+	390.20502	190.6
[M]-	390.20612	190.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.21285

191.7

[M+Na]+

413.19479

198.0

[M-H]-

389.19829

199.5

[M+NH4]+

408.23939

194.5

[M+K]+

429.16873

189.7

[M+H-H2O]+

373.20283

181.0

[M+HCOO]-

435.20377

207.4

[M+CH3COO]-

449.21942

198.8

[M+Na-2H]-

411.18024

189.1

[M]+

390.20502

190.6

[M]-

390.20612

190.6

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

Chembl25403

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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