PubChemLite - 89767-71-5 (C27H28ClN3O5)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)C(=O)NC2=CC=C(C=C2)C(=O)N3CCN(CC3)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C27H28ClN3O5/c1-34-23-16-19(17-24(35-2)25(23)36-3)26(32)29-21-8-4-18(5-9-21)27(33)31-14-12-30(13-15-31)22-10-6-20(28)7-11-22/h4-11,16-17H,12-15H2,1-3H3,(H,29,32)

InChIKey

HMGWSBCLOYWQIT-UHFFFAOYSA-N

Compound name

N-[4-[4-(4-chlorophenyl)piperazine-1-carbonyl]phenyl]-3,4,5-trimethoxybenzamide

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]+	510.17903	221.4
[M+Na]+	532.16097	225.9
[M-H]-	508.16447	230.5
[M+NH4]+	527.20557	224.6
[M+K]+	548.13491	220.8
[M+H-H2O]+	492.16901	208.4
[M+HCOO]-	554.16995	232.3
[M+CH3COO]-	568.18560	244.2
[M+Na-2H]-	530.14642	218.7
[M]+	509.17120	224.6
[M]-	509.17230	224.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.17903

221.4

[M+Na]+

532.16097

225.9

[M-H]-

508.16447

230.5

[M+NH4]+

527.20557

224.6

[M+K]+

548.13491

220.8

[M+H-H2O]+

492.16901

208.4

[M+HCOO]-

554.16995

232.3

[M+CH3COO]-

568.18560

244.2

[M+Na-2H]-

530.14642

218.7

[M]+

509.17120

224.6

[M]-

509.17230

224.6

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

89767-71-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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