PubChemLite - 5-[(3,4-dichlorophenyl)methyl-[3,4-dioxo-4-(1,1,2,2-tetramethylpropoxy)butanoyl]amino]-2-methyl-benzoic acid (C26H29Cl2NO6)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)N(CC2=CC(=C(C=C2)Cl)Cl)C(=O)CC(=O)C(=O)OC(C)(C)C(C)(C)C)C(=O)O

InChI

InChI=1S/C26H29Cl2NO6/c1-15-7-9-17(12-18(15)23(32)33)29(14-16-8-10-19(27)20(28)11-16)22(31)13-21(30)24(34)35-26(5,6)25(2,3)4/h7-12H,13-14H2,1-6H3,(H,32,33)

InChIKey

WSXIIKKVYWUELB-UHFFFAOYSA-N

Compound name

5-[(3,4-dichlorophenyl)methyl-[3,4-dioxo-4-(2,3,3-trimethylbutan-2-yloxy)butanoyl]amino]-2-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]+	522.14448	212.6
[M+Na]+	544.12642	218.0
[M-H]-	520.12992	219.2
[M+NH4]+	539.17102	220.2
[M+K]+	560.10036	215.0
[M+H-H2O]+	504.13446	207.0
[M+HCOO]-	566.13540	219.2
[M+CH3COO]-	580.15105	246.8
[M+Na-2H]-	542.11187	209.5
[M]+	521.13665	222.8
[M]-	521.13775	222.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.14448

212.6

[M+Na]+

544.12642

218.0

[M-H]-

520.12992

219.2

[M+NH4]+

539.17102

220.2

[M+K]+

560.10036

215.0

[M+H-H2O]+

504.13446

207.0

[M+HCOO]-

566.13540

219.2

[M+CH3COO]-

580.15105

246.8

[M+Na-2H]-

542.11187

209.5

[M]+

521.13665

222.8

[M]-

521.13775

222.8

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

5-[(3,4-dichlorophenyl)methyl-[3,4-dioxo-4-(1,1,2,2-tetramethylpropoxy)butanoyl]amino]-2-methyl-benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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