2307777-53-1 (C26H29NO4)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)[C@@H]2CN(C[C@H]2C(=O)O)C(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35

InChI

InChI=1S/C26H29NO4/c28-25(29)23-15-27(14-22(23)17-8-2-1-3-9-17)26(30)31-16-24-20-12-6-4-10-18(20)19-11-5-7-13-21(19)24/h4-7,10-13,17,22-24H,1-3,8-9,14-16H2,(H,28,29)/t22-,23+/m0/s1

InChIKey

XPJVCGPGOBCUOR-XZOQPEGZSA-N

Compound name

(3S,4S)-4-cyclohexyl-1-(9H-fluoren-9-ylmethoxycarbonyl)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]+	420.216936	202.3
[M+Na]+	442.198878	204.5
[M-H]-	418.202384	209.8
[M+NH4]+	437.243483	214.9
[M+K]+	458.172818	199.2
[M+H-H2O]+	402.206920	193.8
[M+HCOO]-	464.207861	213.8
[M+CH3COO]-	478.223511	209.3
[M+Na-2H]-	440.184326	196.2
[M]+	419.20911142	197.8
[M]-	419.21020858	197.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.216936

202.3

[M+Na]+

442.198878

204.5

[M-H]-

418.202384

209.8

[M+NH4]+

437.243483

214.9

[M+K]+

458.172818

199.2

[M+H-H2O]+

402.206920

193.8

[M+HCOO]-

464.207861

213.8

[M+CH3COO]-

478.223511

209.3

[M+Na-2H]-

440.184326

196.2

[M]+

419.20911142

197.8

[M]-

419.21020858

197.8

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

2307777-53-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe