Navarixin [inn] (C23H26N2O5)

Structural Information

Molecular Formula

SMILES

CCC[C@H](C1=CC=C(O1)C)NC2=C(C(=O)C2=O)CC3=C(C(=CC=C3)C(=O)N(C)C)O

InChI

InChI=1S/C23H26N2O5/c1-5-7-17(18-11-10-13(2)30-18)24-19-16(21(27)22(19)28)12-14-8-6-9-15(20(14)26)23(29)25(3)4/h6,8-11,17,24,26H,5,7,12H2,1-4H3/t17-/m1/s1

InChIKey

IXBYSXNOKFHHDR-QGZVFWFLSA-N

Compound name

2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-1-(5-methylfuran-2-yl)butyl]amino]-3,4-dioxocyclobuten-1-yl]methyl]benzamide

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]+	411.191446	204.0
[M+Na]+	433.173388	208.2
[M-H]-	409.176894	214.8
[M+NH4]+	428.217993	207.9
[M+K]+	449.147328	210.2
[M+H-H2O]+	393.181430	189.2
[M+HCOO]-	455.182371	225.6
[M+CH3COO]-	469.198021	236.0
[M+Na-2H]-	431.158836	199.5
[M]+	410.18362142	219.2
[M]-	410.18471858	219.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.191446

204.0

[M+Na]+

433.173388

208.2

[M-H]-

409.176894

214.8

[M+NH4]+

428.217993

207.9

[M+K]+

449.147328

210.2

[M+H-H2O]+

393.181430

189.2

[M+HCOO]-

455.182371

225.6

[M+CH3COO]-

469.198021

236.0

[M+Na-2H]-

431.158836

199.5

[M]+

410.18362142

219.2

[M]-

410.18471858

219.2

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

Navarixin [inn]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe