PubChemLite - Chembl110610 (C27H26N2O8)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1C(=O)OC)C(=CCCCC(=O)OC)C2=CC(=C(C(=C2)C(=O)OC)OC)C#N)C#N

InChI

InChI=1S/C27H26N2O8/c1-33-23(30)9-7-6-8-20(16-10-18(14-28)24(34-2)21(12-16)26(31)36-4)17-11-19(15-29)25(35-3)22(13-17)27(32)37-5/h8,10-13H,6-7,9H2,1-5H3

InChIKey

KTXLKUASBPHAEE-UHFFFAOYSA-N

Compound name

methyl 3-cyano-5-[1-(3-cyano-4-methoxy-5-methoxycarbonylphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxybenzoate

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]+	507.17618	212.2
[M+Na]+	529.15812	219.8
[M-H]-	505.16162	216.1
[M+NH4]+	524.20272	216.1
[M+K]+	545.13206	216.8
[M+H-H2O]+	489.16616	195.0
[M+HCOO]-	551.16710	221.0
[M+CH3COO]-	565.18275	254.7
[M+Na-2H]-	527.14357	205.7
[M]+	506.16835	210.7
[M]-	506.16945	210.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.17618

212.2

[M+Na]+

529.15812

219.8

[M-H]-

505.16162

216.1

[M+NH4]+

524.20272

216.1

[M+K]+

545.13206

216.8

[M+H-H2O]+

489.16616

195.0

[M+HCOO]-

551.16710

221.0

[M+CH3COO]-

565.18275

254.7

[M+Na-2H]-

527.14357

205.7

[M]+

506.16835

210.7

[M]-

506.16945

210.7

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

Chembl110610

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe