PubChemLite - 110968-12-2 (C33H49Cl2NO3)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC1=CC(=CC=C1)OC(CC)C(=O)NC2=CC(=C(C(=C2O)Cl)CC)Cl

InChI

InChI=1S/C33H49Cl2NO3/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-20-25-21-19-22-26(23-25)39-30(6-3)33(38)36-29-24-28(34)27(5-2)31(35)32(29)37/h19,21-24,30,37H,4-18,20H2,1-3H3,(H,36,38)

InChIKey

JZZSTAMRLCMFLK-UHFFFAOYSA-N

Compound name

N-(3,5-dichloro-4-ethyl-2-hydroxyphenyl)-2-(3-pentadecylphenoxy)butanamide

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]+	578.31624	247.8
[M+Na]+	600.29818	250.1
[M-H]-	576.30168	250.2
[M+NH4]+	595.34278	252.7
[M+K]+	616.27212	240.8
[M+H-H2O]+	560.30622	239.0
[M+HCOO]-	622.30716	254.6
[M+CH3COO]-	636.32281	259.1
[M+Na-2H]-	598.28363	239.0
[M]+	577.30841	258.9
[M]-	577.30951	258.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

578.31624

247.8

[M+Na]+

600.29818

250.1

[M-H]-

576.30168

250.2

[M+NH4]+

595.34278

252.7

[M+K]+

616.27212

240.8

[M+H-H2O]+

560.30622

239.0

[M+HCOO]-

622.30716

254.6

[M+CH3COO]-

636.32281

259.1

[M+Na-2H]-

598.28363

239.0

[M]+

577.30841

258.9

[M]-

577.30951

258.9

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

110968-12-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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