PubChemLite - Schembl2092733 (C30H37ClN6O4)

Structural Information

Molecular Formula

SMILES

C[C@@]1(CN2C=C(N=C2O1)[N+](=O)[O-])COC3=CC=C(C=C3)N4CCC(CC4)N5CCC(CC5)N(C)C6=CC=C(C=C6)Cl

InChI

InChI=1S/C30H37ClN6O4/c1-30(20-36-19-28(37(38)39)32-29(36)41-30)21-40-27-9-7-25(8-10-27)34-17-13-26(14-18-34)35-15-11-24(12-16-35)33(2)23-5-3-22(31)4-6-23/h3-10,19,24,26H,11-18,20-21H2,1-2H3/t30-/m1/s1

InChIKey

BOWOBXXIEWDWIR-SSEXGKCCSA-N

Compound name

N-(4-chlorophenyl)-N-methyl-1-[1-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]piperidin-4-yl]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]+	581.26378	236.3
[M+Na]+	603.24572	235.4
[M-H]-	579.24922	247.4
[M+NH4]+	598.29032	237.5
[M+K]+	619.21966	227.3
[M+H-H2O]+	563.25376	225.9
[M+HCOO]-	625.25470	241.3
[M+CH3COO]-	639.27035	251.4
[M+Na-2H]-	601.23117	232.6
[M]+	580.25595	232.1
[M]-	580.25705	232.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.26378

236.3

[M+Na]+

603.24572

235.4

[M-H]-

579.24922

247.4

[M+NH4]+

598.29032

237.5

[M+K]+

619.21966

227.3

[M+H-H2O]+

563.25376

225.9

[M+HCOO]-

625.25470

241.3

[M+CH3COO]-

639.27035

251.4

[M+Na-2H]-

601.23117

232.6

[M]+

580.25595

232.1

[M]-

580.25705

232.1

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

Schembl2092733

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe