PubChemLite - Chembl109056 (C31H40O8)

Structural Information

Molecular Formula

SMILES

CCCOC1=C(C=C(C=C1C)C(=CCCCC(=O)OC)C2=CC(=C(C(=C2)C)OCCC)C(=O)OC)C(=O)OC

InChI

InChI=1S/C31H40O8/c1-8-14-38-28-20(3)16-22(18-25(28)30(33)36-6)24(12-10-11-13-27(32)35-5)23-17-21(4)29(39-15-9-2)26(19-23)31(34)37-7/h12,16-19H,8-11,13-15H2,1-7H3

InChIKey

XNOMUVHNQWNESS-UHFFFAOYSA-N

Compound name

methyl 5-[6-methoxy-1-(3-methoxycarbonyl-5-methyl-4-propoxyphenyl)-6-oxohex-1-enyl]-3-methyl-2-propoxybenzoate

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]+	541.27962	231.6
[M+Na]+	563.26156	235.1
[M-H]-	539.26506	237.2
[M+NH4]+	558.30616	236.9
[M+K]+	579.23550	233.6
[M+H-H2O]+	523.26960	221.6
[M+HCOO]-	585.27054	248.3
[M+CH3COO]-	599.28619	253.6
[M+Na-2H]-	561.24701	223.0
[M]+	540.27179	244.8
[M]-	540.27289	244.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.27962

231.6

[M+Na]+

563.26156

235.1

[M-H]-

539.26506

237.2

[M+NH4]+

558.30616

236.9

[M+K]+

579.23550

233.6

[M+H-H2O]+

523.26960

221.6

[M+HCOO]-

585.27054

248.3

[M+CH3COO]-

599.28619

253.6

[M+Na-2H]-

561.24701

223.0

[M]+

540.27179

244.8

[M]-

540.27289

244.8

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

Chembl109056

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe