2253629-72-8 (C24H25NO4)

Structural Information

Molecular Formula

SMILES

C1C[C@@H]2[C@](C1)(CCCN2C(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35)C(=O)O

InChI

InChI=1S/C24H25NO4/c26-22(27)24-12-5-11-21(24)25(14-6-13-24)23(28)29-15-20-18-9-3-1-7-16(18)17-8-2-4-10-19(17)20/h1-4,7-10,20-21H,5-6,11-15H2,(H,26,27)/t21-,24+/m1/s1

InChIKey

AQTKTXSOZXDHAU-QPPBQGQZSA-N

Compound name

(4aS,7aR)-1-(9H-fluoren-9-ylmethoxycarbonyl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine-4a-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]+	392.185616	195.3
[M+Na]+	414.167558	199.8
[M-H]-	390.171064	201.1
[M+NH4]+	409.212163	212.2
[M+K]+	430.141498	194.3
[M+H-H2O]+	374.175600	187.4
[M+HCOO]-	436.176541	207.2
[M+CH3COO]-	450.192191	203.3
[M+Na-2H]-	412.153006	193.3
[M]+	391.17779142	192.8
[M]-	391.17888858	192.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

392.185616

195.3

[M+Na]+

414.167558

199.8

[M-H]-

390.171064

201.1

[M+NH4]+

409.212163

212.2

[M+K]+

430.141498

194.3

[M+H-H2O]+

374.175600

187.4

[M+HCOO]-

436.176541

207.2

[M+CH3COO]-

450.192191

203.3

[M+Na-2H]-

412.153006

193.3

[M]+

391.17779142

192.8

[M]-

391.17888858

192.8

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

2253629-72-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe