PubChemLite - Methyl (5e)-6-[3,4-dimethoxy-5-(methoxycarbonyl)phenyl]-6-[4-methoxy-5-(methoxycarbonyl)-3-methylphenyl]hex-5-enoate (C27H32O9)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1OC)C(=O)OC)/C(=C\CCCC(=O)OC)/C2=CC(=C(C(=C2)OC)OC)C(=O)OC

InChI

InChI=1S/C27H32O9/c1-16-12-17(13-20(24(16)33-4)26(29)35-6)19(10-8-9-11-23(28)32-3)18-14-21(27(30)36-7)25(34-5)22(15-18)31-2/h10,12-15H,8-9,11H2,1-7H3/b19-10+

InChIKey

GBVXSXWASDLSGV-VXLYETTFSA-N

Compound name

methyl 5-[(E)-1-(3,4-dimethoxy-5-methoxycarbonylphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-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]+	501.21190	215.6
[M+Na]+	523.19384	220.6
[M-H]-	499.19734	222.0
[M+NH4]+	518.23844	222.5
[M+K]+	539.16778	220.7
[M+H-H2O]+	483.20188	206.1
[M+HCOO]-	545.20282	233.9
[M+CH3COO]-	559.21847	244.5
[M+Na-2H]-	521.17929	209.4
[M]+	500.20407	228.9
[M]-	500.20517	228.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.21190

215.6

[M+Na]+

523.19384

220.6

[M-H]-

499.19734

222.0

[M+NH4]+

518.23844

222.5

[M+K]+

539.16778

220.7

[M+H-H2O]+

483.20188

206.1

[M+HCOO]-

545.20282

233.9

[M+CH3COO]-

559.21847

244.5

[M+Na-2H]-

521.17929

209.4

[M]+

500.20407

228.9

[M]-

500.20517

228.9

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

Methyl (5e)-6-[3,4-dimethoxy-5-(methoxycarbonyl)phenyl]-6-[4-methoxy-5-(methoxycarbonyl)-3-methylphenyl]hex-5-enoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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