Schembl1650031 (C21H29N5O6)

Structural Information

Molecular Formula

SMILES

CCCOC(=O)CN1CCN(CC1)C[C@@H]2CN(C(=O)O2)C3=CC=C(C=C3)C(=N)NC(=O)O

InChI

InChI=1S/C21H29N5O6/c1-2-11-31-18(27)14-25-9-7-24(8-10-25)12-17-13-26(21(30)32-17)16-5-3-15(4-6-16)19(22)23-20(28)29/h3-6,17H,2,7-14H2,1H3,(H2,22,23)(H,28,29)/t17-/m1/s1

InChIKey

FVKDKMMIWAKRHS-QGZVFWFLSA-N

Compound name

[4-[(5R)-2-oxo-5-[[4-(2-oxo-2-propoxyethyl)piperazin-1-yl]methyl]-1,3-oxazolidin-3-yl]benzenecarboximidoyl]carbamic 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]+	448.219076	205.7
[M+Na]+	470.201018	206.1
[M-H]-	446.204524	209.6
[M+NH4]+	465.245623	208.6
[M+K]+	486.174958	204.2
[M+H-H2O]+	430.209060	194.8
[M+HCOO]-	492.210001	217.1
[M+CH3COO]-	506.225651	232.9
[M+Na-2H]-	468.186466	201.2
[M]+	447.21125142	202.5
[M]-	447.21234858	202.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.219076

205.7

[M+Na]+

470.201018

206.1

[M-H]-

446.204524

209.6

[M+NH4]+

465.245623

208.6

[M+K]+

486.174958

204.2

[M+H-H2O]+

430.209060

194.8

[M+HCOO]-

492.210001

217.1

[M+CH3COO]-

506.225651

232.9

[M+Na-2H]-

468.186466

201.2

[M]+

447.21125142

202.5

[M]-

447.21234858

202.5

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

Schembl1650031

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe