PubChemLite - 64670-40-2 (C28H34O8)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=CC(=C1)C2C(C(=O)CC(C2C(=O)OCC)(C)O)C(=O)OCC)OCC3=CC=CC=C3

InChI

InChI=1S/C28H34O8/c1-5-33-22-15-19(13-14-21(22)36-17-18-11-9-8-10-12-18)23-24(26(30)34-6-2)20(29)16-28(4,32)25(23)27(31)35-7-3/h8-15,23-25,32H,5-7,16-17H2,1-4H3

InChIKey

ZRZBAXVKVAXSRZ-UHFFFAOYSA-N

Compound name

diethyl 2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

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]+	499.23265	218.0
[M+Na]+	521.21459	221.5
[M-H]-	497.21809	225.3
[M+NH4]+	516.25919	225.6
[M+K]+	537.18853	220.0
[M+H-H2O]+	481.22263	208.2
[M+HCOO]-	543.22357	232.8
[M+CH3COO]-	557.23922	240.3
[M+Na-2H]-	519.20004	213.8
[M]+	498.22482	223.8
[M]-	498.22592	223.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.23265

218.0

[M+Na]+

521.21459

221.5

[M-H]-

497.21809

225.3

[M+NH4]+

516.25919

225.6

[M+K]+

537.18853

220.0

[M+H-H2O]+

481.22263

208.2

[M+HCOO]-

543.22357

232.8

[M+CH3COO]-

557.23922

240.3

[M+Na-2H]-

519.20004

213.8

[M]+

498.22482

223.8

[M]-

498.22592

223.8

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

64670-40-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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