PubChemLite - 86819-24-1 (C27H33NO5)

Structural Information

Molecular Formula

SMILES

CN(C)CC(COC1=CC=CC=C1CCC2=CC=CC=C2)OC(=O)C3CC=CCC3C(=O)O

InChI

InChI=1S/C27H33NO5/c1-28(2)18-22(33-27(31)24-14-8-7-13-23(24)26(29)30)19-32-25-15-9-6-12-21(25)17-16-20-10-4-3-5-11-20/h3-12,15,22-24H,13-14,16-19H2,1-2H3,(H,29,30)

InChIKey

BSIZCJOHLSKIIK-UHFFFAOYSA-N

Compound name

6-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxycarbonylcyclohex-3-ene-1-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]+	452.24315	211.5
[M+Na]+	474.22509	211.0
[M-H]-	450.22859	218.9
[M+NH4]+	469.26969	218.2
[M+K]+	490.19903	208.7
[M+H-H2O]+	434.23313	200.4
[M+HCOO]-	496.23407	228.0
[M+CH3COO]-	510.24972	236.1
[M+Na-2H]-	472.21054	207.7
[M]+	451.23532	212.5
[M]-	451.23642	212.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.24315

211.5

[M+Na]+

474.22509

211.0

[M-H]-

450.22859

218.9

[M+NH4]+

469.26969

218.2

[M+K]+

490.19903

208.7

[M+H-H2O]+

434.23313

200.4

[M+HCOO]-

496.23407

228.0

[M+CH3COO]-

510.24972

236.1

[M+Na-2H]-

472.21054

207.7

[M]+

451.23532

212.5

[M]-

451.23642

212.5

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

86819-24-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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