PubChemLite - Kobusine (C20H27NO2)

Structural Information

Molecular Formula

SMILES

C[C@@]12CCC[C@]34[C@@H]1[C@@H]5CC67[C@H]3[C@H]([C@H](C[C@@H]6C4N5C2)C(=C)[C@H]7O)O

InChI

InChI=1S/C20H27NO2/c1-9-10-6-11-16-19-5-3-4-18(2)8-21(16)12(14(18)19)7-20(11,17(9)23)15(19)13(10)22/h10-17,22-23H,1,3-8H2,2H3/t10-,11-,12+,13+,14-,15+,16?,17-,18+,19+,20?/m1/s1

InChIKey

SYQIMSBCRURKCZ-FUUSBGSBSA-N

Compound name

(1S,5R,9S,11R,13R,16S,17R,18S,19S)-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-13,19-diol

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	158.5
[M+Na]+	336.19342	160.4
[M-H]-	312.19692	154.0
[M+NH4]+	331.23802	187.3
[M+K]+	352.16736	151.4
[M+H-H2O]+	296.20146	148.6
[M+HCOO]-	358.20240	153.7
[M+CH3COO]-	372.21805	164.2
[M+Na-2H]-	334.17887	159.2
[M]+	313.20365	157.3
[M]-	313.20475	157.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

314.21148

158.5

[M+Na]+

336.19342

160.4

[M-H]-

312.19692

154.0

[M+NH4]+

331.23802

187.3

[M+K]+

352.16736

151.4

[M+H-H2O]+

296.20146

148.6

[M+HCOO]-

358.20240

153.7

[M+CH3COO]-

372.21805

164.2

[M+Na-2H]-

334.17887

159.2

[M]+

313.20365

157.3

[M]-

313.20475

157.3

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

Kobusine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe