PubChemLite - 32180-75-9 (C31H41NO3)

Structural Information

Molecular Formula

SMILES

CCC(C)(C)C1=CC(=C(C=C1)OCCCCNC(=O)C2=C(C3=CC=CC=C3C=C2)O)C(C)(C)CC

InChI

InChI=1S/C31H41NO3/c1-7-30(3,4)23-16-18-27(26(21-23)31(5,6)8-2)35-20-12-11-19-32-29(34)25-17-15-22-13-9-10-14-24(22)28(25)33/h9-10,13-18,21,33H,7-8,11-12,19-20H2,1-6H3,(H,32,34)

InChIKey

DHEJKONKJWLHGP-UHFFFAOYSA-N

Compound name

N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxynaphthalene-2-carboxamide

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]+	476.31593	224.7
[M+Na]+	498.29787	227.6
[M-H]-	474.30137	229.4
[M+NH4]+	493.34247	232.6
[M+K]+	514.27181	222.1
[M+H-H2O]+	458.30591	215.3
[M+HCOO]-	520.30685	238.6
[M+CH3COO]-	534.32250	243.8
[M+Na-2H]-	496.28332	224.9
[M]+	475.30810	229.0
[M]-	475.30920	229.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.31593

224.7

[M+Na]+

498.29787

227.6

[M-H]-

474.30137

229.4

[M+NH4]+

493.34247

232.6

[M+K]+

514.27181

222.1

[M+H-H2O]+

458.30591

215.3

[M+HCOO]-

520.30685

238.6

[M+CH3COO]-

534.32250

243.8

[M+Na-2H]-

496.28332

224.9

[M]+

475.30810

229.0

[M]-

475.30920

229.0

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

32180-75-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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