PubChemLite - 7452-51-9 (C27H27NO6)

Structural Information

Molecular Formula

SMILES

CCN(CC)C1=CC=C(C=C1)C(=C2C=C(C(=O)C(=C2)C(=O)O)C)C3=CC(=C(C(=C3)C)O)C(=O)O

InChI

InChI=1S/C27H27NO6/c1-5-28(6-2)20-9-7-17(8-10-20)23(18-11-15(3)24(29)21(13-18)26(31)32)19-12-16(4)25(30)22(14-19)27(33)34/h7-14,29H,5-6H2,1-4H3,(H,31,32)(H,33,34)

InChIKey

MHXLUBGHVIPIGK-UHFFFAOYSA-N

Compound name

5-[(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-[4-(diethylamino)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]+	462.19112	211.2
[M+Na]+	484.17306	222.3
[M+NH4]+	479.21766	214.4
[M+K]+	500.14700	218.1
[M-H]-	460.17656	214.3
[M+Na-2H]-	482.15851	215.3
[M]+	461.18329	213.3
[M]-	461.18439	213.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.19112

211.2

[M+Na]+

484.17306

222.3

[M+NH4]+

479.21766

214.4

[M+K]+

500.14700

218.1

[M-H]-

460.17656

214.3

[M+Na-2H]-

482.15851

215.3

[M]+

461.18329

213.3

[M]-

461.18439

213.3

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

7452-51-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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