PubChemLite - Pd-1 (C29H33NO5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC=C1C2=CC=CC=C2)COC3=CC(=C(C(=C3)OC)CN4CCCCC4C(=O)O)OC

InChI

InChI=1S/C29H33NO5/c1-20-22(12-9-13-24(20)21-10-5-4-6-11-21)19-35-23-16-27(33-2)25(28(17-23)34-3)18-30-15-8-7-14-26(30)29(31)32/h4-6,9-13,16-17,26H,7-8,14-15,18-19H2,1-3H3,(H,31,32)

InChIKey

ZBOYJODMIAUJHH-UHFFFAOYSA-N

Compound name

1-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid

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]+	476.24315	218.7
[M+Na]+	498.22509	221.9
[M-H]-	474.22859	227.5
[M+NH4]+	493.26969	223.3
[M+K]+	514.19903	217.1
[M+H-H2O]+	458.23313	205.8
[M+HCOO]-	520.23407	232.9
[M+CH3COO]-	534.24972	237.5
[M+Na-2H]-	496.21054	214.9
[M]+	475.23532	219.5
[M]-	475.23642	219.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.24315

218.7

[M+Na]+

498.22509

221.9

[M-H]-

474.22859

227.5

[M+NH4]+

493.26969

223.3

[M+K]+

514.19903

217.1

[M+H-H2O]+

458.23313

205.8

[M+HCOO]-

520.23407

232.9

[M+CH3COO]-

534.24972

237.5

[M+Na-2H]-

496.21054

214.9

[M]+

475.23532

219.5

[M]-

475.23642

219.5

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

Pd-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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