PubChemLite - 886846-30-6 (C21H19NO4)

Structural Information

Molecular Formula

SMILES

C1[C@H]2[C@@H]1[C@H](N(C2)C(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35)C(=O)O

InChI

InChI=1S/C21H19NO4/c23-20(24)19-17-9-12(17)10-22(19)21(25)26-11-18-15-7-3-1-5-13(15)14-6-2-4-8-16(14)18/h1-8,12,17-19H,9-11H2,(H,23,24)/t12-,17-,19+/m1/s1

InChIKey

BTOGCFAOJIQONJ-LLSQANQASA-N

Compound name

(1R,2S,5S)-3-(9H-fluoren-9-ylmethoxycarbonyl)-3-azabicyclo[3.1.0]hexane-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]+	350.13868	180.9
[M+Na]+	372.12062	190.2
[M-H]-	348.12412	188.2
[M+NH4]+	367.16522	193.6
[M+K]+	388.09456	183.5
[M+H-H2O]+	332.12866	175.3
[M+HCOO]-	394.12960	196.7
[M+CH3COO]-	408.14525	190.9
[M+Na-2H]-	370.10607	180.2
[M]+	349.13085	185.4
[M]-	349.13195	185.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

350.13868

180.9

[M+Na]+

372.12062

190.2

[M-H]-

348.12412

188.2

[M+NH4]+

367.16522

193.6

[M+K]+

388.09456

183.5

[M+H-H2O]+

332.12866

175.3

[M+HCOO]-

394.12960

196.7

[M+CH3COO]-

408.14525

190.9

[M+Na-2H]-

370.10607

180.2

[M]+

349.13085

185.4

[M]-

349.13195

185.4

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

886846-30-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe