PubChemLite - Chembl71510 (C25H32N2O9)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)C(=O)N2CCN(C(C2)CO)C(=O)C3=CC(=C(C(=C3)OC)OC)OC

InChI

InChI=1S/C25H32N2O9/c1-31-18-9-15(10-19(32-2)22(18)35-5)24(29)26-7-8-27(17(13-26)14-28)25(30)16-11-20(33-3)23(36-6)21(12-16)34-4/h9-12,17,28H,7-8,13-14H2,1-6H3

InChIKey

SZHHPTUKFRQTJJ-UHFFFAOYSA-N

Compound name

[3-(hydroxymethyl)-4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

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]+	505.21808	217.2
[M+Na]+	527.20002	221.7
[M-H]-	503.20352	222.8
[M+NH4]+	522.24462	220.1
[M+K]+	543.17396	221.5
[M+H-H2O]+	487.20806	205.5
[M+HCOO]-	549.20900	230.1
[M+CH3COO]-	563.22465	243.2
[M+Na-2H]-	525.18547	212.1
[M]+	504.21025	225.4
[M]-	504.21135	225.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.21808

217.2

[M+Na]+

527.20002

221.7

[M-H]-

503.20352

222.8

[M+NH4]+

522.24462

220.1

[M+K]+

543.17396

221.5

[M+H-H2O]+

487.20806

205.5

[M+HCOO]-

549.20900

230.1

[M+CH3COO]-

563.22465

243.2

[M+Na-2H]-

525.18547

212.1

[M]+

504.21025

225.4

[M]-

504.21135

225.4

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

Chembl71510

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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