PubChemLite - 6-fnpo (C26H33FO4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C=CC2=CC(C[C@H]([C@H]2[C@@H]1CC[C@@H]3C[C@H](CC(=O)O3)O)OCC4=CC=C(C=C4)F)C

InChI

InChI=1S/C26H33FO4/c1-16-11-19-6-3-17(2)23(10-9-22-13-21(28)14-25(29)31-22)26(19)24(12-16)30-15-18-4-7-20(27)8-5-18/h3-8,11,16-17,21-24,26,28H,9-10,12-15H2,1-2H3/t16?,17-,21-,22-,23-,24-,26-/m1/s1

InChIKey

BJHHGFRLJBTPMS-QPKRVQSUSA-N

Compound name

(4R,6R)-6-[2-[(1R,2R,8R,8aS)-8-[(4-fluorophenyl)methoxy]-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-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]+	429.24358	207.7
[M+Na]+	451.22552	211.5
[M-H]-	427.22902	214.6
[M+NH4]+	446.27012	216.3
[M+K]+	467.19946	206.8
[M+H-H2O]+	411.23356	196.7
[M+HCOO]-	473.23450	217.4
[M+CH3COO]-	487.25015	230.3
[M+Na-2H]-	449.21097	203.5
[M]+	428.23575	203.7
[M]-	428.23685	203.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.24358

207.7

[M+Na]+

451.22552

211.5

[M-H]-

427.22902

214.6

[M+NH4]+

446.27012

216.3

[M+K]+

467.19946

206.8

[M+H-H2O]+

411.23356

196.7

[M+HCOO]-

473.23450

217.4

[M+CH3COO]-

487.25015

230.3

[M+Na-2H]-

449.21097

203.5

[M]+

428.23575

203.7

[M]-

428.23685

203.7

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

6-fnpo

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe