PubChemLite - Schembl26933919 (C20H25F3N2O3)

Structural Information

Molecular Formula

SMILES

CC(C)[C@H]1CO[C@@]23N1C(=O)CO[C@@H]2CN(CC3)CC4=CC=C(C=C4)C(F)(F)F

InChI

InChI=1S/C20H25F3N2O3/c1-13(2)16-11-28-19-7-8-24(10-17(19)27-12-18(26)25(16)19)9-14-3-5-15(6-4-14)20(21,22)23/h3-6,13,16-17H,7-12H2,1-2H3/t16-,17-,19-/m1/s1

InChIKey

FECAHFCUNQDYEL-ZHALLVOQSA-N

Compound name

(1R,4S,9R)-4-propan-2-yl-11-[[4-(trifluoromethyl)phenyl]methyl]-2,8-dioxa-5,11-diazatricyclo[7.4.0.01,5]tridecan-6-one

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]+	399.18901	195.8
[M+Na]+	421.17095	201.3
[M-H]-	397.17445	198.2
[M+NH4]+	416.21555	206.5
[M+K]+	437.14489	198.7
[M+H-H2O]+	381.17899	184.5
[M+HCOO]-	443.17993	200.2
[M+CH3COO]-	457.19558	221.4
[M+Na-2H]-	419.15640	194.4
[M]+	398.18118	189.7
[M]-	398.18228	189.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.18901

195.8

[M+Na]+

421.17095

201.3

[M-H]-

397.17445

198.2

[M+NH4]+

416.21555

206.5

[M+K]+

437.14489

198.7

[M+H-H2O]+

381.17899

184.5

[M+HCOO]-

443.17993

200.2

[M+CH3COO]-

457.19558

221.4

[M+Na-2H]-

419.15640

194.4

[M]+

398.18118

189.7

[M]-

398.18228

189.7

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

Schembl26933919

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe