PubChemLite - Bdbm2778 (C28H34O8)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CCCC=C(C1=CC(=C(C(=C1)C)OC)C(=O)OC)C2=CC(=C(C(=C2)C)OC)C(=O)OC

InChI

InChI=1S/C28H34O8/c1-8-36-24(29)12-10-9-11-21(19-13-17(2)25(32-4)22(15-19)27(30)34-6)20-14-18(3)26(33-5)23(16-20)28(31)35-7/h11,13-16H,8-10,12H2,1-7H3

InChIKey

JYRRXLKPHZPCHK-UHFFFAOYSA-N

Compound name

methyl 5-[6-ethoxy-1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-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]+	499.23265	217.9
[M+Na]+	521.21459	222.8
[M-H]-	497.21809	224.2
[M+NH4]+	516.25919	225.0
[M+K]+	537.18853	221.8
[M+H-H2O]+	481.22263	208.5
[M+HCOO]-	543.22357	235.7
[M+CH3COO]-	557.23922	245.2
[M+Na-2H]-	519.20004	210.9
[M]+	498.22482	230.2
[M]-	498.22592	230.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.23265

217.9

[M+Na]+

521.21459

222.8

[M-H]-

497.21809

224.2

[M+NH4]+

516.25919

225.0

[M+K]+

537.18853

221.8

[M+H-H2O]+

481.22263

208.5

[M+HCOO]-

543.22357

235.7

[M+CH3COO]-

557.23922

245.2

[M+Na-2H]-

519.20004

210.9

[M]+

498.22482

230.2

[M]-

498.22592

230.2

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

Bdbm2778

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe