PubChemLite - Chembl184977 (C23H17ClF3NO6)

Structural Information

Molecular Formula

SMILES

COC1=C(C2=C(C=C1)C(=C(C=C2)C3=CC=C(C=C3)Cl)C(=O)N(CC(=O)O)C(=O)OC)C(F)(F)F

InChI

InChI=1S/C23H17ClF3NO6/c1-33-17-10-9-15-16(20(17)23(25,26)27)8-7-14(12-3-5-13(24)6-4-12)19(15)21(31)28(11-18(29)30)22(32)34-2/h3-10H,11H2,1-2H3,(H,29,30)

InChIKey

FNQAGEUIONIXMD-UHFFFAOYSA-N

Compound name

2-[[2-(4-chlorophenyl)-6-methoxy-5-(trifluoromethyl)naphthalene-1-carbonyl]-methoxycarbonylamino]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]+	496.07692	207.1
[M+Na]+	518.05886	215.0
[M-H]-	494.06236	211.2
[M+NH4]+	513.10346	215.7
[M+K]+	534.03280	211.5
[M+H-H2O]+	478.06690	196.9
[M+HCOO]-	540.06784	217.7
[M+CH3COO]-	554.08349	240.6
[M+Na-2H]-	516.04431	205.8
[M]+	495.06909	212.1
[M]-	495.07019	212.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.07692

207.1

[M+Na]+

518.05886

215.0

[M-H]-

494.06236

211.2

[M+NH4]+

513.10346

215.7

[M+K]+

534.03280

211.5

[M+H-H2O]+

478.06690

196.9

[M+HCOO]-

540.06784

217.7

[M+CH3COO]-

554.08349

240.6

[M+Na-2H]-

516.04431

205.8

[M]+

495.06909

212.1

[M]-

495.07019

212.1

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

Chembl184977

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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