PubChemLite - 76811-98-8 (C32H37NO4)

Structural Information

Molecular Formula

SMILES

CC(C)(C1=CC=C(C=C1)C(=O)CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)C(=O)O

InChI

InChI=1S/C32H37NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28,37H,9,14,19-23H2,1-2H3,(H,35,36)

InChIKey

NGAKDIWPTMPPFP-UHFFFAOYSA-N

Compound name

2-[4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoyl]phenyl]-2-methylpropanoic 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]+	500.27953	222.4
[M+Na]+	522.26147	221.1
[M-H]-	498.26497	228.4
[M+NH4]+	517.30607	224.2
[M+K]+	538.23541	215.4
[M+H-H2O]+	482.26951	210.8
[M+HCOO]-	544.27045	230.0
[M+CH3COO]-	558.28610	237.9
[M+Na-2H]-	520.24692	221.1
[M]+	499.27170	217.2
[M]-	499.27280	217.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.27953

222.4

[M+Na]+

522.26147

221.1

[M-H]-

498.26497

228.4

[M+NH4]+

517.30607

224.2

[M+K]+

538.23541

215.4

[M+H-H2O]+

482.26951

210.8

[M+HCOO]-

544.27045

230.0

[M+CH3COO]-

558.28610

237.9

[M+Na-2H]-

520.24692

221.1

[M]+

499.27170

217.2

[M]-

499.27280

217.2

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

76811-98-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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