PubChemLite - 2137851-84-2 (C22H21NO5)

Structural Information

Molecular Formula

SMILES

C1CO[C@@]2([C@H]1CN(C2)C(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35)C(=O)O

InChI

InChI=1S/C22H21NO5/c24-20(25)22-13-23(11-14(22)9-10-28-22)21(26)27-12-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,14,19H,9-13H2,(H,24,25)/t14-,22+/m1/s1

InChIKey

PTWIEVPGNRSUIN-PEBXRYMYSA-N

Compound name

(3aR,6aR)-5-(9H-fluoren-9-ylmethoxycarbonyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-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]+	380.14925	188.8
[M+Na]+	402.13119	195.0
[M-H]-	378.13469	196.5
[M+NH4]+	397.17579	206.9
[M+K]+	418.10513	191.9
[M+H-H2O]+	362.13923	183.5
[M+HCOO]-	424.14017	203.1
[M+CH3COO]-	438.15582	198.6
[M+Na-2H]-	400.11664	186.9
[M]+	379.14142	190.3
[M]-	379.14252	190.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

380.14925

188.8

[M+Na]+

402.13119

195.0

[M-H]-

378.13469

196.5

[M+NH4]+

397.17579

206.9

[M+K]+

418.10513

191.9

[M+H-H2O]+

362.13923

183.5

[M+HCOO]-

424.14017

203.1

[M+CH3COO]-

438.15582

198.6

[M+Na-2H]-

400.11664

186.9

[M]+

379.14142

190.3

[M]-

379.14252

190.3

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

2137851-84-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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