PubChemLite - 4-[(3,4-dichlorophenyl)methyl-[3,4-dioxo-4-(1,1,2-trimethylpropoxy)butanoyl]amino]-2-isopropoxy-benzoic acid (C27H31Cl2NO7)

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(C)C

InChI

InChI=1S/C27H31Cl2NO7/c1-15(2)27(5,6)37-26(35)22(31)13-24(32)30(14-17-7-10-20(28)21(29)11-17)18-8-9-19(25(33)34)23(12-18)36-16(3)4/h7-12,15-16H,13-14H2,1-6H3,(H,33,34)

InChIKey

SBQHGYCYELNEAK-UHFFFAOYSA-N

Compound name

4-[(3,4-dichlorophenyl)methyl-[4-(2,3-dimethylbutan-2-yloxy)-3,4-dioxobutanoyl]amino]-2-propan-2-yloxybenzoic 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]+	552.15505	217.2
[M+Na]+	574.13699	221.1
[M-H]-	550.14049	223.5
[M+NH4]+	569.18159	223.2
[M+K]+	590.11093	219.3
[M+H-H2O]+	534.14503	211.5
[M+HCOO]-	596.14597	223.5
[M+CH3COO]-	610.16162	253.5
[M+Na-2H]-	572.12244	210.8
[M]+	551.14722	228.8
[M]-	551.14832	228.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

552.15505

217.2

[M+Na]+

574.13699

221.1

[M-H]-

550.14049

223.5

[M+NH4]+

569.18159

223.2

[M+K]+

590.11093

219.3

[M+H-H2O]+

534.14503

211.5

[M+HCOO]-

596.14597

223.5

[M+CH3COO]-

610.16162

253.5

[M+Na-2H]-

572.12244

210.8

[M]+

551.14722

228.8

[M]-

551.14832

228.8

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-isopropoxy-benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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