PubChemLite - Chembl183968 (C21H21BrF3NO6)

Structural Information

Molecular Formula

SMILES

CC(C)(C)COC(=O)N(CC(=O)O)C(=O)C1=C(C=CC2=C1C=CC(=C2C(F)(F)F)OC)Br

InChI

InChI=1S/C21H21BrF3NO6/c1-20(2,3)10-32-19(30)26(9-15(27)28)18(29)16-11-6-8-14(31-4)17(21(23,24)25)12(11)5-7-13(16)22/h5-8H,9-10H2,1-4H3,(H,27,28)

InChIKey

HPCJRAQIZWLYIH-UHFFFAOYSA-N

Compound name

2-[[2-bromo-6-methoxy-5-(trifluoromethyl)naphthalene-1-carbonyl]-(2,2-dimethylpropoxycarbonyl)amino]acetic 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]+	520.05768	211.8
[M+Na]+	542.03962	220.1
[M-H]-	518.04312	214.4
[M+NH4]+	537.08422	222.5
[M+K]+	558.01356	210.4
[M+H-H2O]+	502.04766	207.5
[M+HCOO]-	564.04860	221.9
[M+CH3COO]-	578.06425	239.9
[M+Na-2H]-	540.02507	211.4
[M]+	519.04985	232.1
[M]-	519.05095	232.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.05768

211.8

[M+Na]+

542.03962

220.1

[M-H]-

518.04312

214.4

[M+NH4]+

537.08422

222.5

[M+K]+

558.01356

210.4

[M+H-H2O]+

502.04766

207.5

[M+HCOO]-

564.04860

221.9

[M+CH3COO]-

578.06425

239.9

[M+Na-2H]-

540.02507

211.4

[M]+

519.04985

232.1

[M]-

519.05095

232.1

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

Chembl183968

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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