PubChemLite - Dtxsid0064709 (C27H26ClNO6)

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)Cl

InChI

InChI=1S/C27H26ClNO6/c1-5-29(6-2)18-7-8-19(22(28)13-18)23(16-9-14(3)24(30)20(11-16)26(32)33)17-10-15(4)25(31)21(12-17)27(34)35/h7-13,30H,5-6H2,1-4H3,(H,32,33)(H,34,35)

InChIKey

NLLQYOGZDSLZQG-UHFFFAOYSA-N

Compound name

5-[(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-[2-chloro-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]+	496.15215	213.9
[M+Na]+	518.13409	220.1
[M-H]-	494.13759	221.5
[M+NH4]+	513.17869	220.2
[M+K]+	534.10803	215.4
[M+H-H2O]+	478.14213	205.9
[M+HCOO]-	540.14307	225.1
[M+CH3COO]-	554.15872	244.2
[M+Na-2H]-	516.11954	206.5
[M]+	495.14432	218.3
[M]-	495.14542	218.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.15215

213.9

[M+Na]+

518.13409

220.1

[M-H]-

494.13759

221.5

[M+NH4]+

513.17869

220.2

[M+K]+

534.10803

215.4

[M+H-H2O]+

478.14213

205.9

[M+HCOO]-

540.14307

225.1

[M+CH3COO]-

554.15872

244.2

[M+Na-2H]-

516.11954

206.5

[M]+

495.14432

218.3

[M]-

495.14542

218.3

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

Dtxsid0064709

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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