PubChemLite - Chembl131761 (C25H25Br2NO8)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1Br)C(=CCCN2CCOC2=O)C3=CC(=C(C(=C3)Br)OC)C(=O)OC)C(=O)OC

InChI

InChI=1S/C25H25Br2NO8/c1-32-21-17(23(29)34-3)10-14(12-19(21)26)16(6-5-7-28-8-9-36-25(28)31)15-11-18(24(30)35-4)22(33-2)20(27)13-15/h6,10-13H,5,7-9H2,1-4H3

InChIKey

FCJWSAGBKCNXIQ-UHFFFAOYSA-N

Compound name

methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)but-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]+	626.00198	211.9
[M+Na]+	647.98392	218.3
[M-H]-	623.98742	222.1
[M+NH4]+	643.02852	219.2
[M+K]+	663.95786	206.5
[M+H-H2O]+	607.99196	217.1
[M+HCOO]-	669.99290	221.7
[M+CH3COO]-	684.00855	249.3
[M+Na-2H]-	645.96937	208.0
[M]+	624.99415	251.4
[M]-	624.99525	251.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

626.00198

211.9

[M+Na]+

647.98392

218.3

[M-H]-

623.98742

222.1

[M+NH4]+

643.02852

219.2

[M+K]+

663.95786

206.5

[M+H-H2O]+

607.99196

217.1

[M+HCOO]-

669.99290

221.7

[M+CH3COO]-

684.00855

249.3

[M+Na-2H]-

645.96937

208.0

[M]+

624.99415

251.4

[M]-

624.99525

251.4

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

Chembl131761

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe