PubChemLite - 85418-61-7 (C27H35FN2O3)

Structural Information

Molecular Formula

SMILES

CCOC(CN1CCN(CC1)CC23C(CCCC2O)C4=C(O3)C=CC(=C4)F)C5=CC=CC=C5

InChI

InChI=1S/C27H35FN2O3/c1-2-32-25(20-7-4-3-5-8-20)18-29-13-15-30(16-14-29)19-27-23(9-6-10-26(27)31)22-17-21(28)11-12-24(22)33-27/h3-5,7-8,11-12,17,23,25-26,31H,2,6,9-10,13-16,18-19H2,1H3

InChIKey

YSVLAFFVKRVYJF-UHFFFAOYSA-N

Compound name

4a-[[4-(2-ethoxy-2-phenylethyl)piperazin-1-yl]methyl]-8-fluoro-2,3,4,9b-tetrahydro-1H-dibenzofuran-4-ol

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]+	455.27046	213.4
[M+Na]+	477.25240	215.6
[M-H]-	453.25590	217.7
[M+NH4]+	472.29700	221.9
[M+K]+	493.22634	210.2
[M+H-H2O]+	437.26044	200.7
[M+HCOO]-	499.26138	219.2
[M+CH3COO]-	513.27703	218.2
[M+Na-2H]-	475.23785	209.9
[M]+	454.26263	207.8
[M]-	454.26373	207.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.27046

213.4

[M+Na]+

477.25240

215.6

[M-H]-

453.25590

217.7

[M+NH4]+

472.29700

221.9

[M+K]+

493.22634

210.2

[M+H-H2O]+

437.26044

200.7

[M+HCOO]-

499.26138

219.2

[M+CH3COO]-

513.27703

218.2

[M+Na-2H]-

475.23785

209.9

[M]+

454.26263

207.8

[M]-

454.26373

207.8

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

85418-61-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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