PubChemLite - 467438-40-0 (C26H29NO4)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)[C@@H]2C[C@H](N(C2)C(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35)C(=O)O

InChI

InChI=1S/C26H29NO4/c28-25(29)24-14-18(17-8-2-1-3-9-17)15-27(24)26(30)31-16-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h4-7,10-13,17-18,23-24H,1-3,8-9,14-16H2,(H,28,29)/t18-,24+/m1/s1

InChIKey

CRUQGOIDPMKBGN-KOSHJBKYSA-N

Compound name

(2S,4S)-4-cyclohexyl-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]+	420.21694	202.3
[M+Na]+	442.19888	204.5
[M-H]-	418.20238	209.8
[M+NH4]+	437.24348	214.9
[M+K]+	458.17282	199.2
[M+H-H2O]+	402.20692	193.8
[M+HCOO]-	464.20786	213.8
[M+CH3COO]-	478.22351	209.3
[M+Na-2H]-	440.18433	196.2
[M]+	419.20911	197.8
[M]-	419.21021	197.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.21694

202.3

[M+Na]+

442.19888

204.5

[M-H]-

418.20238

209.8

[M+NH4]+

437.24348

214.9

[M+K]+

458.17282

199.2

[M+H-H2O]+

402.20692

193.8

[M+HCOO]-

464.20786

213.8

[M+CH3COO]-

478.22351

209.3

[M+Na-2H]-

440.18433

196.2

[M]+

419.20911

197.8

[M]-

419.21021

197.8

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

467438-40-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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