PubChemLite - Schembl2088944 (C27H31ClN4O5)

Structural Information

Molecular Formula

SMILES

C[C@@]1(CN2C=C(N=C2O1)[N+](=O)[O-])COC3=CC=C(C=C3)N4CCC(CC4)CCOCC5=CC=C(C=C5)Cl

InChI

InChI=1S/C27H31ClN4O5/c1-27(18-31-16-25(32(33)34)29-26(31)37-27)19-36-24-8-6-23(7-9-24)30-13-10-20(11-14-30)12-15-35-17-21-2-4-22(28)5-3-21/h2-9,16,20H,10-15,17-19H2,1H3/t27-/m1/s1

InChIKey

XBKRVDQLJGPVMX-HHHXNRCGSA-N

Compound name

(2R)-2-[[4-[4-[2-[(4-chlorophenyl)methoxy]ethyl]piperidin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole

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]+	527.20558	226.7
[M+Na]+	549.18752	229.1
[M-H]-	525.19102	235.8
[M+NH4]+	544.23212	231.9
[M+K]+	565.16146	220.5
[M+H-H2O]+	509.19556	218.7
[M+HCOO]-	571.19650	235.9
[M+CH3COO]-	585.21215	236.0
[M+Na-2H]-	547.17297	225.7
[M]+	526.19775	228.1
[M]-	526.19885	228.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.20558

226.7

[M+Na]+

549.18752

229.1

[M-H]-

525.19102

235.8

[M+NH4]+

544.23212

231.9

[M+K]+

565.16146

220.5

[M+H-H2O]+

509.19556

218.7

[M+HCOO]-

571.19650

235.9

[M+CH3COO]-

585.21215

236.0

[M+Na-2H]-

547.17297

225.7

[M]+

526.19775

228.1

[M]-

526.19885

228.1

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

Schembl2088944

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe