PubChemLite - 14-methyl-8-oxacyclorphan (C20H27NO2)

Structural Information

Molecular Formula

SMILES

C[C@]12[C@H]3CC4=C(C1(CCCO2)C(CN3)CC5CC5)C=C(C=C4)O

InChI

InChI=1S/C20H27NO2/c1-19-18-10-14-5-6-16(22)11-17(14)20(19,7-2-8-23-19)15(12-21-18)9-13-3-4-13/h5-6,11,13,15,18,21-22H,2-4,7-10,12H2,1H3/t15?,18-,19+,20?/m1/s1

InChIKey

LBKCSTHNYNVNLW-IJAXVFOYSA-N

Compound name

(9R,10R)-15-(cyclopropylmethyl)-10-methyl-11-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol

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]+	314.21148	177.5
[M+Na]+	336.19342	183.8
[M-H]-	312.19692	182.4
[M+NH4]+	331.23802	189.4
[M+K]+	352.16736	180.1
[M+H-H2O]+	296.20146	168.6
[M+HCOO]-	358.20240	184.3
[M+CH3COO]-	372.21805	185.3
[M+Na-2H]-	334.17887	181.8
[M]+	313.20365	173.6
[M]-	313.20475	173.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

314.21148

177.5

[M+Na]+

336.19342

183.8

[M-H]-

312.19692

182.4

[M+NH4]+

331.23802

189.4

[M+K]+

352.16736

180.1

[M+H-H2O]+

296.20146

168.6

[M+HCOO]-

358.20240

184.3

[M+CH3COO]-

372.21805

185.3

[M+Na-2H]-

334.17887

181.8

[M]+

313.20365

173.6

[M]-

313.20475

173.6

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

14-methyl-8-oxacyclorphan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe