1146118-59-3 (C22H24N2O5)

Structural Information

Molecular Formula

SMILES

CN(C)C(=O)CC[C@@H](C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13

InChI

InChI=1S/C22H24N2O5/c1-24(2)20(25)12-11-19(21(26)27)23-22(28)29-13-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,18-19H,11-13H2,1-2H3,(H,23,28)(H,26,27)/t19-/m0/s1

InChIKey

RSMCAOKIIZQPSD-IBGZPJMESA-N

Compound name

(2S)-5-(dimethylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic 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]+	397.175796	194.5
[M+Na]+	419.157738	197.3
[M-H]-	395.161244	199.0
[M+NH4]+	414.202343	208.0
[M+K]+	435.131678	195.7
[M+H-H2O]+	379.165780	186.9
[M+HCOO]-	441.166721	213.3
[M+CH3COO]-	455.182371	228.3
[M+Na-2H]-	417.143186	193.8
[M]+	396.16797142	198.1
[M]-	396.16906858	198.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.175796

194.5

[M+Na]+

419.157738

197.3

[M-H]-

395.161244

199.0

[M+NH4]+

414.202343

208.0

[M+K]+

435.131678

195.7

[M+H-H2O]+

379.165780

186.9

[M+HCOO]-

441.166721

213.3

[M+CH3COO]-

455.182371

228.3

[M+Na-2H]-

417.143186

193.8

[M]+

396.16797142

198.1

[M]-

396.16906858

198.1

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

1146118-59-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe