PubChemLite - Rac-(1r,2r,5s)-3-{[(9h-fluoren-9-yl)methoxy]carbonyl}-3-azabicyclo[3.2.0]heptane-2-carboxylic acid (C22H21NO4)

Structural Information

Molecular Formula

SMILES

C1C[C@H]2[C@@H]1CN([C@@H]2C(=O)O)C(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35

InChI

InChI=1S/C22H21NO4/c24-21(25)20-14-10-9-13(14)11-23(20)22(26)27-12-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,13-14,19-20H,9-12H2,(H,24,25)/t13-,14-,20-/m0/s1

InChIKey

AMOBCOAVJUWROS-YRVVQQKDSA-N

Compound name

(1S,2S,5R)-3-(9H-fluoren-9-ylmethoxycarbonyl)-3-azabicyclo[3.2.0]heptane-2-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]+	364.15434	183.1
[M+Na]+	386.13628	187.6
[M-H]-	362.13978	189.6
[M+NH4]+	381.18088	193.3
[M+K]+	402.11022	186.2
[M+H-H2O]+	346.14432	171.6
[M+HCOO]-	408.14526	197.0
[M+CH3COO]-	422.16091	192.1
[M+Na-2H]-	384.12173	180.9
[M]+	363.14651	192.4
[M]-	363.14761	192.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

364.15434

183.1

[M+Na]+

386.13628

187.6

[M-H]-

362.13978

189.6

[M+NH4]+

381.18088

193.3

[M+K]+

402.11022

186.2

[M+H-H2O]+

346.14432

171.6

[M+HCOO]-

408.14526

197.0

[M+CH3COO]-

422.16091

192.1

[M+Na-2H]-

384.12173

180.9

[M]+

363.14651

192.4

[M]-

363.14761

192.4

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

Rac-(1r,2r,5s)-3-{[(9h-fluoren-9-yl)methoxy]carbonyl}-3-azabicyclo[3.2.0]heptane-2-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe