PubChemLite - Chembl89674 (C22H18F6N2O6)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1C(F)(F)F)C(=O)O)NC(=O)CCCCC(=O)NC2=C(C=C(C=C2)C(F)(F)F)C(=O)O

InChI

InChI=1S/C22H18F6N2O6/c23-21(24,25)11-5-7-15(13(9-11)19(33)34)29-17(31)3-1-2-4-18(32)30-16-8-6-12(22(26,27)28)10-14(16)20(35)36/h5-10H,1-4H2,(H,29,31)(H,30,32)(H,33,34)(H,35,36)

InChIKey

WITPZEVRMWCTET-UHFFFAOYSA-N

Compound name

2-[[6-[2-carboxy-4-(trifluoromethyl)anilino]-6-oxohexanoyl]amino]-5-(trifluoromethyl)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]+	521.11421	211.7
[M+Na]+	543.09615	216.2
[M-H]-	519.09965	207.8
[M+NH4]+	538.14075	215.1
[M+K]+	559.07009	212.2
[M+H-H2O]+	503.10419	198.7
[M+HCOO]-	565.10513	220.7
[M+CH3COO]-	579.12078	243.8
[M+Na-2H]-	541.08160	207.8
[M]+	520.10638	204.8
[M]-	520.10748	204.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.11421

211.7

[M+Na]+

543.09615

216.2

[M-H]-

519.09965

207.8

[M+NH4]+

538.14075

215.1

[M+K]+

559.07009

212.2

[M+H-H2O]+

503.10419

198.7

[M+HCOO]-

565.10513

220.7

[M+CH3COO]-

579.12078

243.8

[M+Na-2H]-

541.08160

207.8

[M]+

520.10638

204.8

[M]-

520.10748

204.8

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

Chembl89674

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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