PubChemLite - Nsc700589 (C27H31Cl2NO8)

Structural Information

Molecular Formula

SMILES

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

InChIKey

RWJOMNAWFJRJBM-UHFFFAOYSA-N

Compound name

methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-6-(ethylcarbamoyloxy)hex-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	226.4
[M+Na]+	590.13192	232.2
[M-H]-	566.13542	232.6
[M+NH4]+	585.17652	232.4
[M+K]+	606.10586	228.9
[M+H-H2O]+	550.13996	219.1
[M+HCOO]-	612.14090	236.9
[M+CH3COO]-	626.15655	253.5
[M+Na-2H]-	588.11737	220.1
[M]+	567.14215	241.6
[M]-	567.14325	241.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

568.14998

226.4

[M+Na]+

590.13192

232.2

[M-H]-

566.13542

232.6

[M+NH4]+

585.17652

232.4

[M+K]+

606.10586

228.9

[M+H-H2O]+

550.13996

219.1

[M+HCOO]-

612.14090

236.9

[M+CH3COO]-

626.15655

253.5

[M+Na-2H]-

588.11737

220.1

[M]+

567.14215

241.6

[M]-

567.14325

241.6

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

Nsc700589

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe