1344158-29-7 (C25H29NO4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H29NO4/c1-25(2,3)14-16-12-13-26(22(16)23(27)28)24(29)30-15-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21/h4-11,16,21-22H,12-15H2,1-3H3,(H,27,28)/t16-,22+/m1/s1

InChIKey

BGXLRBZOMPPGMJ-ZHRRBRCNSA-N

Compound name

(2S,3S)-3-(2,2-dimethylpropyl)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-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]+	408.216936	203.0
[M+Na]+	430.198878	208.0
[M-H]-	406.202384	208.7
[M+NH4]+	425.243483	217.2
[M+K]+	446.172818	203.4
[M+H-H2O]+	390.206920	196.4
[M+HCOO]-	452.207861	216.3
[M+CH3COO]-	466.223511	222.5
[M+Na-2H]-	428.184326	199.7
[M]+	407.20911142	204.7
[M]-	407.21020858	204.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

408.216936

203.0

[M+Na]+

430.198878

208.0

[M-H]-

406.202384

208.7

[M+NH4]+

425.243483

217.2

[M+K]+

446.172818

203.4

[M+H-H2O]+

390.206920

196.4

[M+HCOO]-

452.207861

216.3

[M+CH3COO]-

466.223511

222.5

[M+Na-2H]-

428.184326

199.7

[M]+

407.20911142

204.7

[M]-

407.21020858

204.7

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

1344158-29-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe