PubChemLite - Methyl (5z)-6-[3-chloro-4-methoxy-5-(methoxycarbonyl)phenyl]-6-[4-methoxy-3-(methoxycarbonyl)phenyl]-hex-5-enoate (C25H27ClO8)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)/C(=C\CCCC(=O)OC)/C2=CC(=C(C(=C2)Cl)OC)C(=O)OC)C(=O)OC

InChI

InChI=1S/C25H27ClO8/c1-30-21-11-10-15(12-18(21)24(28)33-4)17(8-6-7-9-22(27)31-2)16-13-19(25(29)34-5)23(32-3)20(26)14-16/h8,10-14H,6-7,9H2,1-5H3/b17-8+

InChIKey

VLFBJAMHQKHBAK-CAOOACKPSA-N

Compound name

methyl 3-chloro-2-methoxy-5-[(E)-6-methoxy-1-(4-methoxy-3-methoxycarbonylphenyl)-6-oxohex-1-enyl]benzoate

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]+	491.14671	209.5
[M+Na]+	513.12865	215.8
[M-H]-	489.13215	216.2
[M+NH4]+	508.17325	217.8
[M+K]+	529.10259	213.5
[M+H-H2O]+	473.13669	201.5
[M+HCOO]-	535.13763	224.2
[M+CH3COO]-	549.15328	238.5
[M+Na-2H]-	511.11410	204.5
[M]+	490.13888	222.9
[M]-	490.13998	222.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.14671

209.5

[M+Na]+

513.12865

215.8

[M-H]-

489.13215

216.2

[M+NH4]+

508.17325

217.8

[M+K]+

529.10259

213.5

[M+H-H2O]+

473.13669

201.5

[M+HCOO]-

535.13763

224.2

[M+CH3COO]-

549.15328

238.5

[M+Na-2H]-

511.11410

204.5

[M]+

490.13888

222.9

[M]-

490.13998

222.9

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

Methyl (5z)-6-[3-chloro-4-methoxy-5-(methoxycarbonyl)phenyl]-6-[4-methoxy-3-(methoxycarbonyl)phenyl]-hex-5-enoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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