PubChemLite - 23216-52-6 (C25H23NO6)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1O)C(=O)O)C(=C2C=C(C(=O)C(=C2)C(=O)O)C)C3=CC=C(C=C3)N(C)C

InChI

InChI=1S/C25H23NO6/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/h5-12,27H,1-4H3,(H,29,30)(H,31,32)

InChIKey

DVJAVMLTYYPMJM-UHFFFAOYSA-N

Compound name

5-[(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-[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]+	434.15981	200.4
[M+Na]+	456.14175	205.8
[M-H]-	432.14525	208.0
[M+NH4]+	451.18635	207.9
[M+K]+	472.11569	202.7
[M+H-H2O]+	416.14979	191.4
[M+HCOO]-	478.15073	216.5
[M+CH3COO]-	492.16638	233.7
[M+Na-2H]-	454.12720	194.8
[M]+	433.15198	201.0
[M]-	433.15308	201.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.15981

200.4

[M+Na]+

456.14175

205.8

[M-H]-

432.14525

208.0

[M+NH4]+

451.18635

207.9

[M+K]+

472.11569

202.7

[M+H-H2O]+

416.14979

191.4

[M+HCOO]-

478.15073

216.5

[M+CH3COO]-

492.16638

233.7

[M+Na-2H]-

454.12720

194.8

[M]+

433.15198

201.0

[M]-

433.15308

201.0

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

23216-52-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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