PubChemLite - Bdbm2788 (C29H33Cl2NO7)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1Cl)C(=CCCCC(=O)N2CCCCC2)C3=CC(=C(C(=C3)Cl)OC)C(=O)OC)C(=O)OC

InChI

InChI=1S/C29H33Cl2NO7/c1-36-26-21(28(34)38-3)14-18(16-23(26)30)20(10-6-7-11-25(33)32-12-8-5-9-13-32)19-15-22(29(35)39-4)27(37-2)24(31)17-19/h10,14-17H,5-9,11-13H2,1-4H3

InChIKey

CTRJFCORFMPXEY-UHFFFAOYSA-N

Compound name

methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-6-oxo-6-piperidin-1-ylhex-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]+	578.17068	228.9
[M+Na]+	600.15262	232.9
[M-H]-	576.15612	235.7
[M+NH4]+	595.19722	232.5
[M+K]+	616.12656	228.6
[M+H-H2O]+	560.16066	219.7
[M+HCOO]-	622.16160	233.0
[M+CH3COO]-	636.17725	252.5
[M+Na-2H]-	598.13807	220.8
[M]+	577.16285	237.8
[M]-	577.16395	237.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

578.17068

228.9

[M+Na]+

600.15262

232.9

[M-H]-

576.15612

235.7

[M+NH4]+

595.19722

232.5

[M+K]+

616.12656

228.6

[M+H-H2O]+

560.16066

219.7

[M+HCOO]-

622.16160

233.0

[M+CH3COO]-

636.17725

252.5

[M+Na-2H]-

598.13807

220.8

[M]+

577.16285

237.8

[M]-

577.16395

237.8

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

Bdbm2788

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe