PubChemLite - Bdbm2800 (C27H31Cl2NO8)

Structural Information

Molecular Formula

SMILES

CC(C)COC(=O)NCCC=C(C1=CC(=C(C(=C1)Cl)OC)C(=O)OC)C2=CC(=C(C(=C2)Cl)OC)C(=O)OC

InChI

InChI=1S/C27H31Cl2NO8/c1-15(2)14-38-27(33)30-9-7-8-18(16-10-19(25(31)36-5)23(34-3)21(28)12-16)17-11-20(26(32)37-6)24(35-4)22(29)13-17/h8,10-13,15H,7,9,14H2,1-6H3,(H,30,33)

InChIKey

FDPCIWMHKXRSLK-UHFFFAOYSA-N

Compound name

methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-4-(2-methylpropoxycarbonylamino)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]+	568.14998	224.9
[M+Na]+	590.13192	230.4
[M-H]-	566.13542	231.2
[M+NH4]+	585.17652	230.8
[M+K]+	606.10586	227.8
[M+H-H2O]+	550.13996	218.0
[M+HCOO]-	612.14090	234.5
[M+CH3COO]-	626.15655	254.4
[M+Na-2H]-	588.11737	217.6
[M]+	567.14215	239.6
[M]-	567.14325	239.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

568.14998

224.9

[M+Na]+

590.13192

230.4

[M-H]-

566.13542

231.2

[M+NH4]+

585.17652

230.8

[M+K]+

606.10586

227.8

[M+H-H2O]+

550.13996

218.0

[M+HCOO]-

612.14090

234.5

[M+CH3COO]-

626.15655

254.4

[M+Na-2H]-

588.11737

217.6

[M]+

567.14215

239.6

[M]-

567.14325

239.6

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

Bdbm2800

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe