PubChemLite - 4-[(3,4-dichlorophenyl)methyl-[3,4-dioxo-4-(1,1,2-trimethylpropoxy)butanoyl]amino]-2-methoxy-benzoic acid (C25H27Cl2NO7)

Structural Information

Molecular Formula

SMILES

CC(C)C(C)(C)OC(=O)C(=O)CC(=O)N(CC1=CC(=C(C=C1)Cl)Cl)C2=CC(=C(C=C2)C(=O)O)OC

InChI

InChI=1S/C25H27Cl2NO7/c1-14(2)25(3,4)35-24(33)20(29)12-22(30)28(13-15-6-9-18(26)19(27)10-15)16-7-8-17(23(31)32)21(11-16)34-5/h6-11,14H,12-13H2,1-5H3,(H,31,32)

InChIKey

MKAGYFCNOZZTKN-UHFFFAOYSA-N

Compound name

4-[(3,4-dichlorophenyl)methyl-[4-(2,3-dimethylbutan-2-yloxy)-3,4-dioxobutanoyl]amino]-2-methoxybenzoic 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]+	524.12374	210.7
[M+Na]+	546.10568	215.6
[M-H]-	522.10918	217.2
[M+NH4]+	541.15028	217.8
[M+K]+	562.07962	213.5
[M+H-H2O]+	506.11372	204.8
[M+HCOO]-	568.11466	218.5
[M+CH3COO]-	582.13031	247.2
[M+Na-2H]-	544.09113	206.0
[M]+	523.11591	222.0
[M]-	523.11701	222.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.12374

210.7

[M+Na]+

546.10568

215.6

[M-H]-

522.10918

217.2

[M+NH4]+

541.15028

217.8

[M+K]+

562.07962

213.5

[M+H-H2O]+

506.11372

204.8

[M+HCOO]-

568.11466

218.5

[M+CH3COO]-

582.13031

247.2

[M+Na-2H]-

544.09113

206.0

[M]+

523.11591

222.0

[M]-

523.11701

222.0

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

4-[(3,4-dichlorophenyl)methyl-[3,4-dioxo-4-(1,1,2-trimethylpropoxy)butanoyl]amino]-2-methoxy-benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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