PubChemLite - Dtxsid70896917 (C16H25NO2)

Structural Information

Molecular Formula

SMILES

CC(C)[C@H]1[C@@H]2[C@@H]3CC[C@H]4[C@@]3([C@@H]([C@H]1OC2=O)N(C4)C)C

InChI

InChI=1S/C16H25NO2/c1-8(2)11-12-10-6-5-9-7-17(4)14(16(9,10)3)13(11)19-15(12)18/h8-14H,5-7H2,1-4H3/t9-,10+,11+,12+,13+,14-,16+/m1/s1

InChIKey

RYAHJFGVOCZDEI-HJRIULOKSA-N

Compound name

(1S,4S,7S,8S,11S,12R,13S)-2,12-dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one

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]+	264.19582	165.6
[M+Na]+	286.17776	173.2
[M-H]-	262.18126	168.7
[M+NH4]+	281.22236	191.1
[M+K]+	302.15170	170.3
[M+H-H2O]+	246.18580	162.6
[M+HCOO]-	308.18674	177.6
[M+CH3COO]-	322.20239	176.9
[M+Na-2H]-	284.16321	163.3
[M]+	263.18799	166.3
[M]-	263.18909	166.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

264.19582

165.6

[M+Na]+

286.17776

173.2

[M-H]-

262.18126

168.7

[M+NH4]+

281.22236

191.1

[M+K]+

302.15170

170.3

[M+H-H2O]+

246.18580

162.6

[M+HCOO]-

308.18674

177.6

[M+CH3COO]-

322.20239

176.9

[M+Na-2H]-

284.16321

163.3

[M]+

263.18799

166.3

[M]-

263.18909

166.3

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

Dtxsid70896917

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe