PubChemLite - Chembl350298 (C15H22F3N3O5)

Structural Information

Molecular Formula

SMILES

CCCN(CCC)C(=O)[C@H]1[C@@H]([C@H](C=C(O1)C(=O)O)N)NC(=O)C(F)(F)F

InChI

InChI=1S/C15H22F3N3O5/c1-3-5-21(6-4-2)12(22)11-10(20-14(25)15(16,17)18)8(19)7-9(26-11)13(23)24/h7-8,10-11H,3-6,19H2,1-2H3,(H,20,25)(H,23,24)/t8-,10+,11+/m0/s1

InChIKey

JIDKYDTZYFDAFZ-JMJZKYOTSA-N

Compound name

(2R,3R,4S)-4-amino-2-(dipropylcarbamoyl)-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylic 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]+	382.15843	186.9
[M+Na]+	404.14037	190.1
[M-H]-	380.14387	186.0
[M+NH4]+	399.18497	196.0
[M+K]+	420.11431	190.4
[M+H-H2O]+	364.14841	177.0
[M+HCOO]-	426.14935	200.9
[M+CH3COO]-	440.16500	227.2
[M+Na-2H]-	402.12582	183.6
[M]+	381.15060	182.8
[M]-	381.15170	182.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

382.15843

186.9

[M+Na]+

404.14037

190.1

[M-H]-

380.14387

186.0

[M+NH4]+

399.18497

196.0

[M+K]+

420.11431

190.4

[M+H-H2O]+

364.14841

177.0

[M+HCOO]-

426.14935

200.9

[M+CH3COO]-

440.16500

227.2

[M+Na-2H]-

402.12582

183.6

[M]+

381.15060

182.8

[M]-

381.15170

182.8

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

Chembl350298

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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