PubChemLite - 4-carbamoyl-4-{[6-(difluoro-phosphono-methyl)-naphthalene-2-carbonyl]-amino}-butyric acid (C17H17F2N2O7P)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C=CC(=C2)C(F)(F)P(=O)(O)O)C=C1C(=O)N[C@@H](CCC(=O)O)C(=O)N

InChI

InChI=1S/C17H17F2N2O7P/c18-17(19,29(26,27)28)12-4-3-9-7-11(2-1-10(9)8-12)16(25)21-13(15(20)24)5-6-14(22)23/h1-4,7-8,13H,5-6H2,(H2,20,24)(H,21,25)(H,22,23)(H2,26,27,28)/t13-/m0/s1

InChIKey

OWWCIKSGGKYNHT-ZDUSSCGKSA-N

Compound name

(4S)-5-amino-4-[[6-[difluoro(phosphono)methyl]naphthalene-2-carbonyl]amino]-5-oxopentanoic 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]+	431.08144	191.8
[M+Na]+	453.06338	194.5
[M-H]-	429.06688	187.4
[M+NH4]+	448.10798	199.1
[M+K]+	469.03732	193.1
[M+H-H2O]+	413.07142	181.5
[M+HCOO]-	475.07236	208.0
[M+CH3COO]-	489.08801	226.3
[M+Na-2H]-	451.04883	190.4
[M]+	430.07361	188.3
[M]-	430.07471	188.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.08144

191.8

[M+Na]+

453.06338

194.5

[M-H]-

429.06688

187.4

[M+NH4]+

448.10798

199.1

[M+K]+

469.03732

193.1

[M+H-H2O]+

413.07142

181.5

[M+HCOO]-

475.07236

208.0

[M+CH3COO]-

489.08801

226.3

[M+Na-2H]-

451.04883

190.4

[M]+

430.07361

188.3

[M]-

430.07471

188.3

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

4-carbamoyl-4-{[6-(difluoro-phosphono-methyl)-naphthalene-2-carbonyl]-amino}-butyric acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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