PubChemLite - Bdbm2790 (C31H42O8Si)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1OC)C(=O)OC)C(=CCCCC(=O)OCC[Si](C)(C)C)C2=CC(=C(C(=C2)C)OC)C(=O)OC

InChI

InChI=1S/C31H42O8Si/c1-20-16-22(18-25(28(20)35-3)30(33)37-5)24(12-10-11-13-27(32)39-14-15-40(7,8)9)23-17-21(2)29(36-4)26(19-23)31(34)38-6/h12,16-19H,10-11,13-15H2,1-9H3

InChIKey

CJTRCGUXHZMNOA-UHFFFAOYSA-N

Compound name

methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxo-6-(2-trimethylsilylethoxy)hex-1-enyl]-3-methylbenzoate

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]+	571.27218	235.4
[M+Na]+	593.25412	238.7
[M-H]-	569.25762	241.0
[M+NH4]+	588.29872	240.2
[M+K]+	609.22806	237.8
[M+H-H2O]+	553.26216	225.9
[M+HCOO]-	615.26310	250.1
[M+CH3COO]-	629.27875	257.0
[M+Na-2H]-	591.23957	227.8
[M]+	570.26435	248.5
[M]-	570.26545	248.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.27218

235.4

[M+Na]+

593.25412

238.7

[M-H]-

569.25762

241.0

[M+NH4]+

588.29872

240.2

[M+K]+

609.22806

237.8

[M+H-H2O]+

553.26216

225.9

[M+HCOO]-

615.26310

250.1

[M+CH3COO]-

629.27875

257.0

[M+Na-2H]-

591.23957

227.8

[M]+

570.26435

248.5

[M]-

570.26545

248.5

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

Bdbm2790

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe