PubChemLite - (2s)-2-[[2-fluoro-6-methoxy-5-(trifluoromethyl)naphthalene-1-carbonyl]amino]pentanedioic acid (C18H15F4NO6)

Structural Information

Molecular Formula

SMILES

COC1=C(C2=C(C=C1)C(=C(C=C2)F)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(F)(F)F

InChI

InChI=1S/C18H15F4NO6/c1-29-12-6-3-8-9(15(12)18(20,21)22)2-4-10(19)14(8)16(26)23-11(17(27)28)5-7-13(24)25/h2-4,6,11H,5,7H2,1H3,(H,23,26)(H,24,25)(H,27,28)/t11-/m0/s1

InChIKey

ZUJIPZUIKXQIKN-NSHDSACASA-N

Compound name

(2S)-2-[[2-fluoro-6-methoxy-5-(trifluoromethyl)naphthalene-1-carbonyl]amino]pentanedioic 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]+	418.09084	188.1
[M+Na]+	440.07278	194.4
[M-H]-	416.07628	184.7
[M+NH4]+	435.11738	197.5
[M+K]+	456.04672	191.5
[M+H-H2O]+	400.08082	178.2
[M+HCOO]-	462.08176	199.2
[M+CH3COO]-	476.09741	224.9
[M+Na-2H]-	438.05823	186.1
[M]+	417.08301	185.9
[M]-	417.08411	185.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.09084

188.1

[M+Na]+

440.07278

194.4

[M-H]-

416.07628

184.7

[M+NH4]+

435.11738

197.5

[M+K]+

456.04672

191.5

[M+H-H2O]+

400.08082

178.2

[M+HCOO]-

462.08176

199.2

[M+CH3COO]-

476.09741

224.9

[M+Na-2H]-

438.05823

186.1

[M]+

417.08301

185.9

[M]-

417.08411

185.9

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

(2s)-2-[[2-fluoro-6-methoxy-5-(trifluoromethyl)naphthalene-1-carbonyl]amino]pentanedioic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe