PubChemLite - Chembl374222 (C25H28N4O6)

Structural Information

Molecular Formula

SMILES

C[C@@]1(CN2C=C(N=C2O1)[N+](=O)[O-])COC3=CC=C(C=C3)N4CCC(CC4)OC5=CC=C(C=C5)OC

InChI

InChI=1S/C25H28N4O6/c1-25(16-28-15-23(29(30)31)26-24(28)35-25)17-33-20-5-3-18(4-6-20)27-13-11-22(12-14-27)34-21-9-7-19(32-2)8-10-21/h3-10,15,22H,11-14,16-17H2,1-2H3/t25-/m1/s1

InChIKey

HFGFXADTXQORAA-RUZDIDTESA-N

Compound name

(2R)-2-[[4-[4-(4-methoxyphenoxy)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]+	481.20818	211.4
[M+Na]+	503.19012	214.0
[M-H]-	479.19362	221.5
[M+NH4]+	498.23472	217.6
[M+K]+	519.16406	207.6
[M+H-H2O]+	463.19816	203.8
[M+HCOO]-	525.19910	226.2
[M+CH3COO]-	539.21475	229.3
[M+Na-2H]-	501.17557	212.7
[M]+	480.20035	211.4
[M]-	480.20145	211.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.20818

211.4

[M+Na]+

503.19012

214.0

[M-H]-

479.19362

221.5

[M+NH4]+

498.23472

217.6

[M+K]+

519.16406

207.6

[M+H-H2O]+

463.19816

203.8

[M+HCOO]-

525.19910

226.2

[M+CH3COO]-

539.21475

229.3

[M+Na-2H]-

501.17557

212.7

[M]+

480.20035

211.4

[M]-

480.20145

211.4

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

Chembl374222

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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