244132-31-8 (C21H21NO5)

Structural Information

Molecular Formula

SMILES

CO[C@@H]1C[C@H](N(C1)C(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)C(=O)O

InChI

InChI=1S/C21H21NO5/c1-26-13-10-19(20(23)24)22(11-13)21(25)27-12-18-16-8-4-2-6-14(16)15-7-3-5-9-17(15)18/h2-9,13,18-19H,10-12H2,1H3,(H,23,24)/t13-,19+/m1/s1

InChIKey

UZEFBAHAZRPPFE-YJYMSZOUSA-N

Compound name

(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methoxypyrrolidine-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]+	368.149246	186.5
[M+Na]+	390.131188	192.6
[M-H]-	366.134694	192.6
[M+NH4]+	385.175793	202.1
[M+K]+	406.105128	189.0
[M+H-H2O]+	350.139230	179.5
[M+HCOO]-	412.140171	203.0
[M+CH3COO]-	426.155821	213.2
[M+Na-2H]-	388.116636	184.2
[M]+	367.14142142	188.8
[M]-	367.14251858	188.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

368.149246

186.5

[M+Na]+

390.131188

192.6

[M-H]-

366.134694

192.6

[M+NH4]+

385.175793

202.1

[M+K]+

406.105128

189.0

[M+H-H2O]+

350.139230

179.5

[M+HCOO]-

412.140171

203.0

[M+CH3COO]-

426.155821

213.2

[M+Na-2H]-

388.116636

184.2

[M]+

367.14142142

188.8

[M]-

367.14251858

188.8

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

244132-31-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe