PubChemLite - Nsc701807 (C25H28Cl2O8)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1Cl)C(CCCCC(=O)OC)C2=CC(=C(C(=C2)Cl)OC)C(=O)OC)C(=O)OC

InChI

InChI=1S/C25H28Cl2O8/c1-31-21(28)9-7-6-8-16(14-10-17(24(29)34-4)22(32-2)19(26)12-14)15-11-18(25(30)35-5)23(33-3)20(27)13-15/h10-13,16H,6-9H2,1-5H3

InChIKey

YRJGLJDPRBCDQH-UHFFFAOYSA-N

Compound name

methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-6-methoxy-6-oxohexyl]-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]+	527.12343	212.2
[M+Na]+	549.10537	219.4
[M-H]-	525.10887	218.8
[M+NH4]+	544.14997	220.1
[M+K]+	565.07931	216.8
[M+H-H2O]+	509.11341	205.5
[M+HCOO]-	571.11435	222.1
[M+CH3COO]-	585.13000	244.5
[M+Na-2H]-	547.09082	206.5
[M]+	526.11560	228.2
[M]-	526.11670	228.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.12343

212.2

[M+Na]+

549.10537

219.4

[M-H]-

525.10887

218.8

[M+NH4]+

544.14997

220.1

[M+K]+

565.07931

216.8

[M+H-H2O]+

509.11341

205.5

[M+HCOO]-

571.11435

222.1

[M+CH3COO]-

585.13000

244.5

[M+Na-2H]-

547.09082

206.5

[M]+

526.11560

228.2

[M]-

526.11670

228.2

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

Nsc701807

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe