PubChemLite - Delocamten (usan) (C19H21F2N3O3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)F)[C@H]2[C@H](CC3=C(N2)NC(=O)N(C3=O)C4CCOCC4)F

InChI

InChI=1S/C19H21F2N3O3/c1-10-2-3-14(20)12(8-10)16-15(21)9-13-17(22-16)23-19(26)24(18(13)25)11-4-6-27-7-5-11/h2-3,8,11,15-16,22H,4-7,9H2,1H3,(H,23,26)/t15-,16-/m0/s1

InChIKey

NPPSFOUMKWFJKX-HOTGVXAUSA-N

Compound name

(6S,7S)-6-fluoro-7-(2-fluoro-5-methylphenyl)-3-(oxan-4-yl)-5,6,7,8-tetrahydro-1H-pyrido[2,3-d]pyrimidine-2,4-dione

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]+	378.16238	193.2
[M+Na]+	400.14432	201.3
[M-H]-	376.14782	194.9
[M+NH4]+	395.18892	199.1
[M+K]+	416.11826	194.0
[M+H-H2O]+	360.15236	180.1
[M+HCOO]-	422.15330	200.1
[M+CH3COO]-	436.16895	199.9
[M+Na-2H]-	398.12977	191.7
[M]+	377.15455	185.0
[M]-	377.15565	185.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

378.16238

193.2

[M+Na]+

400.14432

201.3

[M-H]-

376.14782

194.9

[M+NH4]+

395.18892

199.1

[M+K]+

416.11826

194.0

[M+H-H2O]+

360.15236

180.1

[M+HCOO]-

422.15330

200.1

[M+CH3COO]-

436.16895

199.9

[M+Na-2H]-

398.12977

191.7

[M]+

377.15455

185.0

[M]-

377.15565

185.0

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

Delocamten (usan)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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