PubChemLite - (3r,4s)-3-[(3s)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-1-phenylazetidin-2-one (C24H22FNO3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)N2[C@@H]([C@H](C2=O)CC[C@@H](C3=CC=C(C=C3)F)O)C4=CC=C(C=C4)O

InChI

InChI=1S/C24H22FNO3/c25-18-10-6-16(7-11-18)22(28)15-14-21-23(17-8-12-20(27)13-9-17)26(24(21)29)19-4-2-1-3-5-19/h1-13,21-23,27-28H,14-15H2/t21-,22+,23-/m1/s1

InChIKey

YWZUFJFIXFJKBD-XPWALMASSA-N

Compound name

(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-1-phenylazetidin-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]+	392.16568	193.7
[M+Na]+	414.14762	198.8
[M-H]-	390.15112	200.4
[M+NH4]+	409.19222	195.4
[M+K]+	430.12156	195.3
[M+H-H2O]+	374.15566	176.6
[M+HCOO]-	436.15660	208.2
[M+CH3COO]-	450.17225	221.0
[M+Na-2H]-	412.13307	191.9
[M]+	391.15785	199.6
[M]-	391.15895	199.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

392.16568

193.7

[M+Na]+

414.14762

198.8

[M-H]-

390.15112

200.4

[M+NH4]+

409.19222

195.4

[M+K]+

430.12156

195.3

[M+H-H2O]+

374.15566

176.6

[M+HCOO]-

436.15660

208.2

[M+CH3COO]-

450.17225

221.0

[M+Na-2H]-

412.13307

191.9

[M]+

391.15785

199.6

[M]-

391.15895

199.6

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

(3r,4s)-3-[(3s)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-1-phenylazetidin-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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