PubChemLite - En300-1454873 (C27H25NO4)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1[C@@H]2CN(C[C@H]2C(=O)O)C(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35

InChI

InChI=1S/C27H25NO4/c1-17-8-2-3-9-18(17)23-14-28(15-24(23)26(29)30)27(31)32-16-25-21-12-6-4-10-19(21)20-11-5-7-13-22(20)25/h2-13,23-25H,14-16H2,1H3,(H,29,30)/t23-,24+/m0/s1

InChIKey

NRAYIDPFUWZDHW-BJKOFHAPSA-N

Compound name

(3S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-(2-methylphenyl)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]+	428.18562	204.7
[M+Na]+	450.16756	210.2
[M-H]-	426.17106	213.8
[M+NH4]+	445.21216	217.4
[M+K]+	466.14150	204.4
[M+H-H2O]+	410.17560	196.2
[M+HCOO]-	472.17654	220.1
[M+CH3COO]-	486.19219	213.1
[M+Na-2H]-	448.15301	200.2
[M]+	427.17779	205.2
[M]-	427.17889	205.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.18562

204.7

[M+Na]+

450.16756

210.2

[M-H]-

426.17106

213.8

[M+NH4]+

445.21216

217.4

[M+K]+

466.14150

204.4

[M+H-H2O]+

410.17560

196.2

[M+HCOO]-

472.17654

220.1

[M+CH3COO]-

486.19219

213.1

[M+Na-2H]-

448.15301

200.2

[M]+

427.17779

205.2

[M]-

427.17889

205.2

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

En300-1454873

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe