PubChemLite - Bdbm2798 (C25H28Cl2N2O7)

Structural Information

Molecular Formula

SMILES

CCNC(=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/C25H28Cl2N2O7/c1-6-28-25(32)29-9-7-8-16(14-10-17(23(30)35-4)21(33-2)19(26)12-14)15-11-18(24(31)36-5)22(34-3)20(27)13-15/h8,10-13H,6-7,9H2,1-5H3,(H2,28,29,32)

InChIKey

WCJFMJYRGRLSEZ-UHFFFAOYSA-N

Compound name

methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-4-(ethylcarbamoylamino)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]+	539.13468	221.8
[M+Na]+	561.11662	227.7
[M-H]-	537.12012	228.2
[M+NH4]+	556.16122	228.7
[M+K]+	577.09056	224.2
[M+H-H2O]+	521.12466	214.7
[M+HCOO]-	583.12560	233.6
[M+CH3COO]-	597.14125	251.2
[M+Na-2H]-	559.10207	216.4
[M]+	538.12685	234.2
[M]-	538.12795	234.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.13468

221.8

[M+Na]+

561.11662

227.7

[M-H]-

537.12012

228.2

[M+NH4]+

556.16122

228.7

[M+K]+

577.09056

224.2

[M+H-H2O]+

521.12466

214.7

[M+HCOO]-

583.12560

233.6

[M+CH3COO]-

597.14125

251.2

[M+Na-2H]-

559.10207

216.4

[M]+

538.12685

234.2

[M]-

538.12795

234.2

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

Bdbm2798

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe