PubChemLite - 2752017-13-1 (C22H20F3NO4)

Structural Information

Molecular Formula

SMILES

C[C@@]1(CN(C[C@@H]1C(=O)O)C(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)C(F)(F)F

InChI

InChI=1S/C22H20F3NO4/c1-21(22(23,24)25)12-26(10-18(21)19(27)28)20(29)30-11-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,17-18H,10-12H2,1H3,(H,27,28)/t18-,21+/m1/s1

InChIKey

ACZOUAIYCZCGJR-NQIIRXRSSA-N

Compound name

(3R,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

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]+	420.14171	198.3
[M+Na]+	442.12365	206.0
[M-H]-	418.12715	200.7
[M+NH4]+	437.16825	214.0
[M+K]+	458.09759	200.7
[M+H-H2O]+	402.13169	189.7
[M+HCOO]-	464.13263	209.5
[M+CH3COO]-	478.14828	221.1
[M+Na-2H]-	440.10910	196.1
[M]+	419.13388	196.3
[M]-	419.13498	196.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.14171

198.3

[M+Na]+

442.12365

206.0

[M-H]-

418.12715

200.7

[M+NH4]+

437.16825

214.0

[M+K]+

458.09759

200.7

[M+H-H2O]+

402.13169

189.7

[M+HCOO]-

464.13263

209.5

[M+CH3COO]-

478.14828

221.1

[M+Na-2H]-

440.10910

196.1

[M]+

419.13388

196.3

[M]-

419.13498

196.3

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

2752017-13-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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