PubChemLite - Arteflene (C19H18F6O3)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]2C[C@H](CC1=O)[C@](OO2)(C)/C=C\C3=C(C=C(C=C3)C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C19H18F6O3/c1-10-15(26)8-13-9-16(10)27-28-17(13,2)6-5-11-3-4-12(18(20,21)22)7-14(11)19(23,24)25/h3-7,10,13,16H,8-9H2,1-2H3/b6-5-/t10-,13+,16+,17+/m1/s1

InChIKey

LRTRTVPZZJAADL-DAHZFVMQSA-N

Compound name

(1S,4R,5R,8S)-4-[(Z)-2-[2,4-bis(trifluoromethyl)phenyl]ethenyl]-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-7-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]+	409.12331	194.1
[M+Na]+	431.10525	203.1
[M-H]-	407.10875	193.5
[M+NH4]+	426.14985	206.1
[M+K]+	447.07919	199.6
[M+H-H2O]+	391.11329	182.7
[M+HCOO]-	453.11423	198.5
[M+CH3COO]-	467.12988	223.4
[M+Na-2H]-	429.09070	196.1
[M]+	408.11548	186.6
[M]-	408.11658	186.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.12331

194.1

[M+Na]+

431.10525

203.1

[M-H]-

407.10875

193.5

[M+NH4]+

426.14985

206.1

[M+K]+

447.07919

199.6

[M+H-H2O]+

391.11329

182.7

[M+HCOO]-

453.11423

198.5

[M+CH3COO]-

467.12988

223.4

[M+Na-2H]-

429.09070

196.1

[M]+

408.11548

186.6

[M]-

408.11658

186.6

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

Arteflene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe