PubChemLite - 853316-59-3 (C30H32ClNO3)

Structural Information

Molecular Formula

SMILES

CC1(CC2=C(C(C3=C(N2)CC(CC3=O)(C)C)C4=CC(=CC=C4)OCC5=CC=C(C=C5)Cl)C(=O)C1)C

InChI

InChI=1S/C30H32ClNO3/c1-29(2)13-22-27(24(33)15-29)26(28-23(32-22)14-30(3,4)16-25(28)34)19-6-5-7-21(12-19)35-17-18-8-10-20(31)11-9-18/h5-12,26,32H,13-17H2,1-4H3

InChIKey

POJGPPOJCUKZAI-UHFFFAOYSA-N

Compound name

9-[3-[(4-chlorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-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]+	490.21434	222.0
[M+Na]+	512.19628	230.1
[M-H]-	488.19978	229.6
[M+NH4]+	507.24088	233.9
[M+K]+	528.17022	221.7
[M+H-H2O]+	472.20432	210.2
[M+HCOO]-	534.20526	227.4
[M+CH3COO]-	548.22091	228.6
[M+Na-2H]-	510.18173	220.3
[M]+	489.20651	221.5
[M]-	489.20761	221.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.21434

222.0

[M+Na]+

512.19628

230.1

[M-H]-

488.19978

229.6

[M+NH4]+

507.24088

233.9

[M+K]+

528.17022

221.7

[M+H-H2O]+

472.20432

210.2

[M+HCOO]-

534.20526

227.4

[M+CH3COO]-

548.22091

228.6

[M+Na-2H]-

510.18173

220.3

[M]+

489.20651

221.5

[M]-

489.20761

221.5

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

853316-59-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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