PubChemLite - Gantofiban (C21H29N5O6)

Structural Information

Molecular Formula

SMILES

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

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-(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]+	448.21908	205.2
[M+Na]+	470.20102	210.6
[M+NH4]+	465.24562	206.5
[M+K]+	486.17496	210.8
[M-H]-	446.20452	206.9
[M+Na-2H]-	468.18647	205.7
[M]+	447.21125	205.5
[M]-	447.21235	205.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.21908

205.2

[M+Na]+

470.20102

210.6

[M+NH4]+

465.24562

206.5

[M+K]+

486.17496

210.8

[M-H]-

446.20452

206.9

[M+Na-2H]-

468.18647

205.7

[M]+

447.21125

205.5

[M]-

447.21235

205.5

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

Gantofiban

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe