Gantofibanum (C21H29N5O6)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CN1CCN(CC1)C[C@@H]2CN(C(=O)O2)C3=CC=C(C=C3)/C(=N/C(=O)OC)/N

InChI

InChI=1S/C21H29N5O6/c1-3-31-18(27)14-25-10-8-24(9-11-25)12-17-13-26(21(29)32-17)16-6-4-15(5-7-16)19(22)23-20(28)30-2/h4-7,17H,3,8-14H2,1-2H3,(H2,22,23,28)/t17-/m1/s1

InChIKey

YNBHAPKHWDNTMZ-QGZVFWFLSA-N

Compound name

ethyl 2-[4-[[(5R)-3-[4-[(Z)-N'-methoxycarbonylcarbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate

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	206.2
[M+Na]+	470.201018	207.6
[M-H]-	446.204524	212.4
[M+NH4]+	465.245623	210.4
[M+K]+	486.174958	206.9
[M+H-H2O]+	430.209060	194.9
[M+HCOO]-	492.210001	220.1
[M+CH3COO]-	506.225651	235.9
[M+Na-2H]-	468.186466	201.5
[M]+	447.21125142	205.6
[M]-	447.21234858	205.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.219076

206.2

[M+Na]+

470.201018

207.6

[M-H]-

446.204524

212.4

[M+NH4]+

465.245623

210.4

[M+K]+

486.174958

206.9

[M+H-H2O]+

430.209060

194.9

[M+HCOO]-

492.210001

220.1

[M+CH3COO]-

506.225651

235.9

[M+Na-2H]-

468.186466

201.5

[M]+

447.21125142

205.6

[M]-

447.21234858

205.6

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

Gantofibanum

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe