PubChemLite - 2-[(2-fluorophenyl)methoxy]ethyl-trimethyl-[?] (C24H33FO5)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3[C@@]24[C@H]1CCC(O3)(OO4)C)CCOCC5=CC=CC=C5F)C

InChI

InChI=1S/C24H33FO5/c1-15-8-9-19-16(2)21(11-13-26-14-17-6-4-5-7-20(17)25)27-22-24(19)18(15)10-12-23(3,28-22)29-30-24/h4-7,15-16,18-19,21-22H,8-14H2,1-3H3/t15-,16-,18+,19+,21-,22-,23?,24-/m1/s1

InChIKey

NNHNDIFFGKADCR-ZSFZYNKESA-N

Compound name

(4S,5R,8S,9R,10R,12R,13R)-10-[2-[(2-fluorophenyl)methoxy]ethyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

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]+	421.23848	191.9
[M+Na]+	443.22042	199.0
[M-H]-	419.22392	198.4
[M+NH4]+	438.26502	204.9
[M+K]+	459.19436	196.2
[M+H-H2O]+	403.22846	187.2
[M+HCOO]-	465.22940	193.8
[M+CH3COO]-	479.24505	198.6
[M+Na-2H]-	441.20587	197.8
[M]+	420.23065	192.6
[M]-	420.23175	192.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.23848

191.9

[M+Na]+

443.22042

199.0

[M-H]-

419.22392

198.4

[M+NH4]+

438.26502

204.9

[M+K]+

459.19436

196.2

[M+H-H2O]+

403.22846

187.2

[M+HCOO]-

465.22940

193.8

[M+CH3COO]-

479.24505

198.6

[M+Na-2H]-

441.20587

197.8

[M]+

420.23065

192.6

[M]-

420.23175

192.6

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

2-[(2-fluorophenyl)methoxy]ethyl-trimethyl-[?]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe