PubChemLite - 134578-92-0 (C30H39NO6)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)/C=C/CCCCOC2=C(C(=CC=C2)OCCCCN3CCCC3=O)CCC(=O)O

InChI

InChI=1S/C30H39NO6/c1-35-25-16-14-24(15-17-25)10-4-2-3-6-22-36-27-11-8-12-28(26(27)18-19-30(33)34)37-23-7-5-20-31-21-9-13-29(31)32/h4,8,10-12,14-17H,2-3,5-7,9,13,18-23H2,1H3,(H,33,34)/b10-4+

InChIKey

SWVNJRFOYNPFFX-ONNFQVAWSA-N

Compound name

3-[2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-6-[4-(2-oxopyrrolidin-1-yl)butoxy]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]+	510.28502	227.6
[M+Na]+	532.26696	228.7
[M-H]-	508.27046	232.6
[M+NH4]+	527.31156	232.8
[M+K]+	548.24090	223.2
[M+H-H2O]+	492.27500	216.3
[M+HCOO]-	554.27594	243.3
[M+CH3COO]-	568.29159	240.8
[M+Na-2H]-	530.25241	221.2
[M]+	509.27719	233.1
[M]-	509.27829	233.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.28502

227.6

[M+Na]+

532.26696

228.7

[M-H]-

508.27046

232.6

[M+NH4]+

527.31156

232.8

[M+K]+

548.24090

223.2

[M+H-H2O]+

492.27500

216.3

[M+HCOO]-

554.27594

243.3

[M+CH3COO]-

568.29159

240.8

[M+Na-2H]-

530.25241

221.2

[M]+

509.27719

233.1

[M]-

509.27829

233.1

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

134578-92-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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