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	209.4
[M+Na]+	484.17306	213.8
[M-H]-	460.17656	216.6
[M+NH4]+	479.21766	215.6
[M+K]+	500.14700	210.4
[M+H-H2O]+	444.18110	200.0
[M+HCOO]-	506.18204	224.7
[M+CH3COO]-	520.19769	239.5
[M+Na-2H]-	482.15851	202.7
[M]+	461.18329	210.6
[M]-	461.18439	210.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.19112

209.4

[M+Na]+

484.17306

213.8

[M-H]-

460.17656

216.6

[M+NH4]+

479.21766

215.6

[M+K]+

500.14700

210.4

[M+H-H2O]+

444.18110

200.0

[M+HCOO]-

506.18204

224.7

[M+CH3COO]-

520.19769

239.5

[M+Na-2H]-

482.15851

202.7

[M]+

461.18329

210.6

[M]-

461.18439

210.6

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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