PubChemLite - Chembl106411 (C26H29ClO8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H29ClO8/c1-15-11-16(12-19(23(15)32-3)25(29)34-5)18(9-7-8-10-22(28)31-2)17-13-20(26(30)35-6)24(33-4)21(27)14-17/h9,11-14H,7-8,10H2,1-6H3/b18-9+

InChIKey

TXICVCCWQNDLLY-GIJQJNRQSA-N

Compound name

methyl 5-[(E)-1-(3-chloro-4-methoxy-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]+	505.16238	212.9
[M+Na]+	527.14432	219.6
[M-H]-	503.14782	219.8
[M+NH4]+	522.18892	221.0
[M+K]+	543.11826	217.4
[M+H-H2O]+	487.15236	205.0
[M+HCOO]-	549.15330	227.3
[M+CH3COO]-	563.16895	242.8
[M+Na-2H]-	525.12977	206.9
[M]+	504.15455	227.1
[M]-	504.15565	227.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.16238

212.9

[M+Na]+

527.14432

219.6

[M-H]-

503.14782

219.8

[M+NH4]+

522.18892

221.0

[M+K]+

543.11826

217.4

[M+H-H2O]+

487.15236

205.0

[M+HCOO]-

549.15330

227.3

[M+CH3COO]-

563.16895

242.8

[M+Na-2H]-

525.12977

206.9

[M]+

504.15455

227.1

[M]-

504.15565

227.1

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

Chembl106411

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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