PubChemLite - Einecs 233-405-8 (C25H25NO6)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1O)C(=O)O)C(C2=CC=C(C=C2)N(C)C)C3=CC(=C(C(=C3)C)O)C(=O)O

InChI

InChI=1S/C25H25NO6/c1-13-9-16(11-19(22(13)27)24(29)30)21(15-5-7-18(8-6-15)26(3)4)17-10-14(2)23(28)20(12-17)25(31)32/h5-12,21,27-28H,1-4H3,(H,29,30)(H,31,32)

InChIKey

JUJMADKPHJCRMU-UHFFFAOYSA-N

Compound name

5-[(3-carboxy-4-hydroxy-5-methylphenyl)-[4-(dimethylamino)phenyl]methyl]-2-hydroxy-3-methylbenzoic 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]+	436.17546	202.6
[M+Na]+	458.15740	207.8
[M-H]-	434.16090	209.2
[M+NH4]+	453.20200	209.5
[M+K]+	474.13134	205.2
[M+H-H2O]+	418.16544	193.6
[M+HCOO]-	480.16638	218.2
[M+CH3COO]-	494.18203	233.2
[M+Na-2H]-	456.14285	197.3
[M]+	435.16763	204.2
[M]-	435.16873	204.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.17546

202.6

[M+Na]+

458.15740

207.8

[M-H]-

434.16090

209.2

[M+NH4]+

453.20200

209.5

[M+K]+

474.13134

205.2

[M+H-H2O]+

418.16544

193.6

[M+HCOO]-

480.16638

218.2

[M+CH3COO]-

494.18203

233.2

[M+Na-2H]-

456.14285

197.3

[M]+

435.16763

204.2

[M]-

435.16873

204.2

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

Einecs 233-405-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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