PubChemLite - Bdbm2824 (C30H33Cl2NO9)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1Cl)C(=C2CCN(CC2)C(=O)CCCC(=O)OC)C3=CC(=C(C(=C3)Cl)OC)C(=O)OC)C(=O)OC

InChI

InChI=1S/C30H33Cl2NO9/c1-38-25(35)8-6-7-24(34)33-11-9-17(10-12-33)26(18-13-20(29(36)41-4)27(39-2)22(31)15-18)19-14-21(30(37)42-5)28(40-3)23(32)16-19/h13-16H,6-12H2,1-5H3

InChIKey

TWYMUXDBJKWONW-UHFFFAOYSA-N

Compound name

methyl 3-chloro-5-[(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-[1-(5-methoxy-5-oxopentanoyl)piperidin-4-ylidene]methyl]-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]+	622.16054	231.9
[M+Na]+	644.14248	235.8
[M-H]-	620.14598	239.2
[M+NH4]+	639.18708	233.8
[M+K]+	660.11642	233.7
[M+H-H2O]+	604.15052	223.3
[M+HCOO]-	666.15146	235.5
[M+CH3COO]-	680.16711	260.5
[M+Na-2H]-	642.12793	222.9
[M]+	621.15271	243.4
[M]-	621.15381	243.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

622.16054

231.9

[M+Na]+

644.14248

235.8

[M-H]-

620.14598

239.2

[M+NH4]+

639.18708

233.8

[M+K]+

660.11642

233.7

[M+H-H2O]+

604.15052

223.3

[M+HCOO]-

666.15146

235.5

[M+CH3COO]-

680.16711

260.5

[M+Na-2H]-

642.12793

222.9

[M]+

621.15271

243.4

[M]-

621.15381

243.4

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

Bdbm2824

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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