PubChemLite - (2r,6r,11r)-1,2,3,4,5,6-hexahydro-6,11-dimethyl-3-(2-propen-1-yl)-2,6-methano-3-benzazocin-8-ol (C17H23NO)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@H]2CC3=C([C@@]1(CCN2CC=C)C)C=C(C=C3)O

InChI

InChI=1S/C17H23NO/c1-4-8-18-9-7-17(3)12(2)16(18)10-13-5-6-14(19)11-15(13)17/h4-6,11-12,16,19H,1,7-10H2,2-3H3/t12-,16+,17+/m0/s1

InChIKey

LGQCVMYAEFTEFN-JCURWCKSSA-N

Compound name

(1R,9R,13R)-1,13-dimethyl-10-prop-2-enyl-10-azatricyclo[7.3.1.02,7]trideca-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]+	258.18526	162.4
[M+Na]+	280.16720	169.9
[M-H]-	256.17070	163.0
[M+NH4]+	275.21180	182.5
[M+K]+	296.14114	164.3
[M+H-H2O]+	240.17524	155.5
[M+HCOO]-	302.17618	175.2
[M+CH3COO]-	316.19183	172.7
[M+Na-2H]-	278.15265	167.2
[M]+	257.17743	159.9
[M]-	257.17853	159.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

258.18526

162.4

[M+Na]+

280.16720

169.9

[M-H]-

256.17070

163.0

[M+NH4]+

275.21180

182.5

[M+K]+

296.14114

164.3

[M+H-H2O]+

240.17524

155.5

[M+HCOO]-

302.17618

175.2

[M+CH3COO]-

316.19183

172.7

[M+Na-2H]-

278.15265

167.2

[M]+

257.17743

159.9

[M]-

257.17853

159.9

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

(2r,6r,11r)-1,2,3,4,5,6-hexahydro-6,11-dimethyl-3-(2-propen-1-yl)-2,6-methano-3-benzazocin-8-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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