PubChemLite - Drotebanol (C19H27NO4)

Structural Information

Molecular Formula

SMILES

CN1CC[C@]23C[C@@H](CC[C@]2([C@H]1CC4=C3C(=C(C=C4)OC)OC)O)O

InChI

InChI=1S/C19H27NO4/c1-20-9-8-18-11-13(21)6-7-19(18,22)15(20)10-12-4-5-14(23-2)17(24-3)16(12)18/h4-5,13,15,21-22H,6-11H2,1-3H3/t13-,15-,18-,19-/m1/s1

InChIKey

LCAHPIFLPICNRW-SVYNMNNPSA-N

Compound name

(1R,9R,10S,13R)-3,4-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,13-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]+	334.20128	180.2
[M+Na]+	356.18322	186.4
[M-H]-	332.18672	181.7
[M+NH4]+	351.22782	198.1
[M+K]+	372.15716	182.4
[M+H-H2O]+	316.19126	171.8
[M+HCOO]-	378.19220	188.6
[M+CH3COO]-	392.20785	188.7
[M+Na-2H]-	354.16867	183.9
[M]+	333.19345	177.6
[M]-	333.19455	177.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

334.20128

180.2

[M+Na]+

356.18322

186.4

[M-H]-

332.18672

181.7

[M+NH4]+

351.22782

198.1

[M+K]+

372.15716

182.4

[M+H-H2O]+

316.19126

171.8

[M+HCOO]-

378.19220

188.6

[M+CH3COO]-

392.20785

188.7

[M+Na-2H]-

354.16867

183.9

[M]+

333.19345

177.6

[M]-

333.19455

177.6

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

Drotebanol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe