PubChemLite - 3-chloro-2-hydroxy-5-[1,2,2-tris(3-carboxy-5-chloro-4-hydroxy-phenyl)vinyl]benzoic acid (C30H16Cl4O12)

Structural Information

Molecular Formula

SMILES

C1=C(C=C(C(=C1C(=O)O)O)Cl)C(=C(C2=CC(=C(C(=C2)Cl)O)C(=O)O)C3=CC(=C(C(=C3)Cl)O)C(=O)O)C4=CC(=C(C(=C4)Cl)O)C(=O)O

InChI

InChI=1S/C30H16Cl4O12/c31-17-5-9(1-13(23(17)35)27(39)40)21(10-2-14(28(41)42)24(36)18(32)6-10)22(11-3-15(29(43)44)25(37)19(33)7-11)12-4-16(30(45)46)26(38)20(34)8-12/h1-8,35-38H,(H,39,40)(H,41,42)(H,43,44)(H,45,46)

InChIKey

OQNLPBRDAOTJMH-UHFFFAOYSA-N

Compound name

3-chloro-2-hydroxy-5-[1,2,2-tris(3-carboxy-5-chloro-4-hydroxyphenyl)ethenyl]benzoic 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]+	708.94688	213.6
[M+Na]+	730.92882	202.2
[M-H]-	706.93232	197.9
[M+NH4]+	725.97342	210.1
[M+K]+	746.90276	219.7
[M+H-H2O]+	690.93686	211.0
[M+HCOO]-	752.93780	201.1
[M+CH3COO]-	766.95345	264.2
[M+Na-2H]-	728.91427	222.0
[M]+	707.93905	220.2
[M]-	707.94015	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

708.94688

213.6

[M+Na]+

730.92882

202.2

[M-H]-

706.93232

197.9

[M+NH4]+

725.97342

210.1

[M+K]+

746.90276

219.7

[M+H-H2O]+

690.93686

211.0

[M+HCOO]-

752.93780

201.1

[M+CH3COO]-

766.95345

264.2

[M+Na-2H]-

728.91427

222.0

[M]+

707.93905

220.2

[M]-

707.94015

220.2

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

3-chloro-2-hydroxy-5-[1,2,2-tris(3-carboxy-5-chloro-4-hydroxy-phenyl)vinyl]benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe