PubChemLite - 530441-39-5 (C34H29F6NO5)

Structural Information

Molecular Formula

SMILES

C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC[C@]2(C(O[C@@H](N2C(=O)OCC3=CC=CC=C3)C4=CC=CC=C4)O)C5=CC=CC=C5

InChI

InChI=1S/C34H29F6NO5/c1-22(25-17-27(33(35,36)37)19-28(18-25)34(38,39)40)45-21-32(26-15-9-4-10-16-26)30(42)46-29(24-13-7-3-8-14-24)41(32)31(43)44-20-23-11-5-2-6-12-23/h2-19,22,29-30,42H,20-21H2,1H3/t22-,29-,30?,32-/m1/s1

InChIKey

GVQJXOMRECYGJZ-PEHXVVCQSA-N

Compound name

benzyl (2R,4S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-hydroxy-2,4-diphenyl-1,3-oxazolidine-3-carboxylate

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]+	646.20228	252.4
[M+Na]+	668.18422	257.1
[M-H]-	644.18772	258.0
[M+NH4]+	663.22882	252.2
[M+K]+	684.15816	251.9
[M+H-H2O]+	628.19226	235.7
[M+HCOO]-	690.19320	257.0
[M+CH3COO]-	704.20885	259.8
[M+Na-2H]-	666.16967	247.1
[M]+	645.19445	247.3
[M]-	645.19555	247.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

646.20228

252.4

[M+Na]+

668.18422

257.1

[M-H]-

644.18772

258.0

[M+NH4]+

663.22882

252.2

[M+K]+

684.15816

251.9

[M+H-H2O]+

628.19226

235.7

[M+HCOO]-

690.19320

257.0

[M+CH3COO]-

704.20885

259.8

[M+Na-2H]-

666.16967

247.1

[M]+

645.19445

247.3

[M]-

645.19555

247.3

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

530441-39-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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