PubChemLite - 2127056-86-2 (C26H22FNO4)

Structural Information

Molecular Formula

SMILES

C1[C@H]([C@@H](CN1C(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)C(=O)O)C5=CC=C(C=C5)F

InChI

InChI=1S/C26H22FNO4/c27-17-11-9-16(10-12-17)22-13-28(14-23(22)25(29)30)26(31)32-15-24-20-7-3-1-5-18(20)19-6-2-4-8-21(19)24/h1-12,22-24H,13-15H2,(H,29,30)/t22-,23+/m0/s1

InChIKey

UWSXFCJJUMVNGA-XZOQPEGZSA-N

Compound name

(3S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-fluorophenyl)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]+	432.16058	203.3
[M+Na]+	454.14252	209.4
[M-H]-	430.14602	211.2
[M+NH4]+	449.18712	215.8
[M+K]+	470.11646	203.3
[M+H-H2O]+	414.15056	194.0
[M+HCOO]-	476.15150	218.0
[M+CH3COO]-	490.16715	211.6
[M+Na-2H]-	452.12797	198.7
[M]+	431.15275	202.6
[M]-	431.15385	202.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.16058

203.3

[M+Na]+

454.14252

209.4

[M-H]-

430.14602

211.2

[M+NH4]+

449.18712

215.8

[M+K]+

470.11646

203.3

[M+H-H2O]+

414.15056

194.0

[M+HCOO]-

476.15150

218.0

[M+CH3COO]-

490.16715

211.6

[M+Na-2H]-

452.12797

198.7

[M]+

431.15275

202.6

[M]-

431.15385

202.6

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

2127056-86-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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