PubChemLite - 23776-26-3 (C29H31ClN2O5)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)C(=O)CC(=O)N2CCN(CC2)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C29H31ClN2O5/c1-35-25-17-22(18-26(36-2)29(25)37-3)24(33)19-27(34)31-13-15-32(16-14-31)28(20-7-5-4-6-8-20)21-9-11-23(30)12-10-21/h4-12,17-18,28H,13-16,19H2,1-3H3

InChIKey

QNQCZUUQTHOXKT-UHFFFAOYSA-N

Compound name

1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)propane-1,3-dione

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]+	523.19942	224.4
[M+Na]+	545.18136	227.5
[M-H]-	521.18486	232.8
[M+NH4]+	540.22596	226.9
[M+K]+	561.15530	222.5
[M+H-H2O]+	505.18940	211.2
[M+HCOO]-	567.19034	232.6
[M+CH3COO]-	581.20599	244.7
[M+Na-2H]-	543.16681	219.7
[M]+	522.19159	227.8
[M]-	522.19269	227.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.19942

224.4

[M+Na]+

545.18136

227.5

[M-H]-

521.18486

232.8

[M+NH4]+

540.22596

226.9

[M+K]+

561.15530

222.5

[M+H-H2O]+

505.18940

211.2

[M+HCOO]-

567.19034

232.6

[M+CH3COO]-

581.20599

244.7

[M+Na-2H]-

543.16681

219.7

[M]+

522.19159

227.8

[M]-

522.19269

227.8

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

23776-26-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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