PubChemLite - Nsc699505 (C22H20Cl2O8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H20Cl2O8/c1-31-19-14(21(27)28)7-11(9-16(19)23)13(5-3-4-6-18(25)26)12-8-15(22(29)30)20(32-2)17(24)10-12/h5,7-10H,3-4,6H2,1-2H3,(H,25,26)(H,27,28)(H,29,30)

InChIKey

NUGAADPZPYJZMP-UHFFFAOYSA-N

Compound name

5-[5-carboxy-1-(3-carboxy-5-chloro-4-methoxyphenyl)pent-1-enyl]-3-chloro-2-methoxybenzoic acid

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]+	483.06081	197.2
[M+Na]+	505.04275	204.4
[M-H]-	481.04625	200.3
[M+NH4]+	500.08735	204.6
[M+K]+	521.01669	199.8
[M+H-H2O]+	465.05079	192.2
[M+HCOO]-	527.05173	203.9
[M+CH3COO]-	541.06738	230.8
[M+Na-2H]-	503.02820	191.7
[M]+	482.05298	206.4
[M]-	482.05408	206.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.06081

197.2

[M+Na]+

505.04275

204.4

[M-H]-

481.04625

200.3

[M+NH4]+

500.08735

204.6

[M+K]+

521.01669

199.8

[M+H-H2O]+

465.05079

192.2

[M+HCOO]-

527.05173

203.9

[M+CH3COO]-

541.06738

230.8

[M+Na-2H]-

503.02820

191.7

[M]+

482.05298

206.4

[M]-

482.05408

206.4

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

Nsc699505

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe