PubChemLite - Schembl2094402 (C27H33N5O4)

Structural Information

Molecular Formula

SMILES

CCCC1=CC=C(C=C1)NC2CCN(CC2)C3=CC=C(C=C3)OC[C@]4(CN5C=C(N=C5O4)[N+](=O)[O-])C

InChI

InChI=1S/C27H33N5O4/c1-3-4-20-5-7-21(8-6-20)28-22-13-15-30(16-14-22)23-9-11-24(12-10-23)35-19-27(2)18-31-17-25(32(33)34)29-26(31)36-27/h5-12,17,22,28H,3-4,13-16,18-19H2,1-2H3/t27-/m1/s1

InChIKey

NJQJTNBGFSASCE-HHHXNRCGSA-N

Compound name

1-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]-N-(4-propylphenyl)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]+	492.26055	216.2
[M+Na]+	514.24249	217.7
[M-H]-	490.24599	225.9
[M+NH4]+	509.28709	222.0
[M+K]+	530.21643	209.4
[M+H-H2O]+	474.25053	208.3
[M+HCOO]-	536.25147	231.2
[M+CH3COO]-	550.26712	235.6
[M+Na-2H]-	512.22794	217.1
[M]+	491.25272	213.7
[M]-	491.25382	213.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.26055

216.2

[M+Na]+

514.24249

217.7

[M-H]-

490.24599

225.9

[M+NH4]+

509.28709

222.0

[M+K]+

530.21643

209.4

[M+H-H2O]+

474.25053

208.3

[M+HCOO]-

536.25147

231.2

[M+CH3COO]-

550.26712

235.6

[M+Na-2H]-

512.22794

217.1

[M]+

491.25272

213.7

[M]-

491.25382

213.7

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

Schembl2094402

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe