PubChemLite - 2-chloro-4-[[4-(1,1-dimethylpropoxy)-3,4-dioxo-butanoyl]-(2-naphthylmethyl)amino]benzoic acid (C27H26ClNO6)

Structural Information

Molecular Formula

SMILES

CCC(C)(C)OC(=O)C(=O)CC(=O)N(CC1=CC2=CC=CC=C2C=C1)C3=CC(=C(C=C3)C(=O)O)Cl

InChI

InChI=1S/C27H26ClNO6/c1-4-27(2,3)35-26(34)23(30)15-24(31)29(20-11-12-21(25(32)33)22(28)14-20)16-17-9-10-18-7-5-6-8-19(18)13-17/h5-14H,4,15-16H2,1-3H3,(H,32,33)

InChIKey

PUPDRVYFHAEQAK-UHFFFAOYSA-N

Compound name

2-chloro-4-[[4-(2-methylbutan-2-yloxy)-3,4-dioxobutanoyl]-(naphthalen-2-ylmethyl)amino]benzoic 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	214.0
[M+Na]+	518.13409	217.9
[M-H]-	494.13759	220.7
[M+NH4]+	513.17869	221.7
[M+K]+	534.10803	214.9
[M+H-H2O]+	478.14213	205.9
[M+HCOO]-	540.14307	225.6
[M+CH3COO]-	554.15872	243.2
[M+Na-2H]-	516.11954	212.7
[M]+	495.14432	221.5
[M]-	495.14542	221.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.15215

214.0

[M+Na]+

518.13409

217.9

[M-H]-

494.13759

220.7

[M+NH4]+

513.17869

221.7

[M+K]+

534.10803

214.9

[M+H-H2O]+

478.14213

205.9

[M+HCOO]-

540.14307

225.6

[M+CH3COO]-

554.15872

243.2

[M+Na-2H]-

516.11954

212.7

[M]+

495.14432

221.5

[M]-

495.14542

221.5

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

2-chloro-4-[[4-(1,1-dimethylpropoxy)-3,4-dioxo-butanoyl]-(2-naphthylmethyl)amino]benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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