PubChemLite - 1-{[4,5-bis(4-chlorophenyl)-2-(2-isopropoxy-4-methoxyphenyl)-4,5-dihydro-1h-imidazol-1-yl]carbonyl}piperazine (C30H32Cl2N4O3)

Structural Information

Molecular Formula

SMILES

CC(C)OC1=C(C=CC(=C1)OC)C2=N[C@H]([C@H](N2C(=O)N3CCNCC3)C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)Cl

InChI

InChI=1S/C30H32Cl2N4O3/c1-19(2)39-26-18-24(38-3)12-13-25(26)29-34-27(20-4-8-22(31)9-5-20)28(21-6-10-23(32)11-7-21)36(29)30(37)35-16-14-33-15-17-35/h4-13,18-19,27-28,33H,14-17H2,1-3H3/t27-,28+/m0/s1

InChIKey

ZXIPEZDMQNYFOO-WUFINQPMSA-N

Compound name

[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-piperazin-1-ylmethanone

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]+	567.19238	234.1
[M+Na]+	589.17432	238.7
[M-H]-	565.17782	241.6
[M+NH4]+	584.21892	234.2
[M+K]+	605.14826	230.3
[M+H-H2O]+	549.18236	219.7
[M+HCOO]-	611.18330	233.6
[M+CH3COO]-	625.19895	237.8
[M+Na-2H]-	587.15977	225.4
[M]+	566.18455	234.5
[M]-	566.18565	234.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.19238

234.1

[M+Na]+

589.17432

238.7

[M-H]-

565.17782

241.6

[M+NH4]+

584.21892

234.2

[M+K]+

605.14826

230.3

[M+H-H2O]+

549.18236

219.7

[M+HCOO]-

611.18330

233.6

[M+CH3COO]-

625.19895

237.8

[M+Na-2H]-

587.15977

225.4

[M]+

566.18455

234.5

[M]-

566.18565

234.5

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

1-{[4,5-bis(4-chlorophenyl)-2-(2-isopropoxy-4-methoxyphenyl)-4,5-dihydro-1h-imidazol-1-yl]carbonyl}piperazine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe