PubChemLite - 134578-91-9 (C29H39NO6)

Structural Information

Molecular Formula

SMILES

CN(C)C(=O)CCCCOC1=CC=CC(=C1CCC(=O)O)OCCCC/C=C/C2=CC=C(C=C2)OC

InChI

InChI=1S/C29H39NO6/c1-30(2)28(31)14-7-9-22-36-27-13-10-12-26(25(27)19-20-29(32)33)35-21-8-5-4-6-11-23-15-17-24(34-3)18-16-23/h6,10-13,15-18H,4-5,7-9,14,19-22H2,1-3H3,(H,32,33)/b11-6+

InChIKey

MKMCLIAYMLENIN-IZZDOVSWSA-N

Compound name

3-[2-[5-(dimethylamino)-5-oxopentoxy]-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic 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]+	498.28502	226.5
[M+Na]+	520.26696	227.5
[M-H]-	496.27046	231.0
[M+NH4]+	515.31156	232.5
[M+K]+	536.24090	224.3
[M+H-H2O]+	480.27500	215.6
[M+HCOO]-	542.27594	245.3
[M+CH3COO]-	556.29159	246.1
[M+Na-2H]-	518.25241	221.7
[M]+	497.27719	235.5
[M]-	497.27829	235.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.28502

226.5

[M+Na]+

520.26696

227.5

[M-H]-

496.27046

231.0

[M+NH4]+

515.31156

232.5

[M+K]+

536.24090

224.3

[M+H-H2O]+

480.27500

215.6

[M+HCOO]-

542.27594

245.3

[M+CH3COO]-

556.29159

246.1

[M+Na-2H]-

518.25241

221.7

[M]+

497.27719

235.5

[M]-

497.27829

235.5

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

134578-91-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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