PubChemLite - Schembl2091186 (C28H30ClN5O5)

Structural Information

Molecular Formula

SMILES

C[C@@]1(CN2C=C(N=C2O1)[N+](=O)[O-])COC3=CC=C(C=C3)N4CCC(CC4)N(C)CC5=CC6=C(O5)C=CC(=C6)Cl

InChI

InChI=1S/C28H30ClN5O5/c1-28(17-33-16-26(34(35)36)30-27(33)39-28)18-37-23-6-4-22(5-7-23)32-11-9-21(10-12-32)31(2)15-24-14-19-13-20(29)3-8-25(19)38-24/h3-8,13-14,16,21H,9-12,15,17-18H2,1-2H3/t28-/m1/s1

InChIKey

CVSNNRJCDLMVDH-MUUNZHRXSA-N

Compound name

N-[(5-chloro-1-benzofuran-2-yl)methyl]-N-methyl-1-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]piperidin-4-amine

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]+	552.20082	228.5
[M+Na]+	574.18276	232.2
[M-H]-	550.18626	241.8
[M+NH4]+	569.22736	234.6
[M+K]+	590.15670	225.9
[M+H-H2O]+	534.19080	222.4
[M+HCOO]-	596.19174	239.7
[M+CH3COO]-	610.20739	245.8
[M+Na-2H]-	572.16821	227.5
[M]+	551.19299	233.0
[M]-	551.19409	233.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

552.20082

228.5

[M+Na]+

574.18276

232.2

[M-H]-

550.18626

241.8

[M+NH4]+

569.22736

234.6

[M+K]+

590.15670

225.9

[M+H-H2O]+

534.19080

222.4

[M+HCOO]-

596.19174

239.7

[M+CH3COO]-

610.20739

245.8

[M+Na-2H]-

572.16821

227.5

[M]+

551.19299

233.0

[M]-

551.19409

233.0

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

Schembl2091186

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe