Hetisan-6,11,15-triol (C20H27NO3)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC[C@@]34[C@H]1[C@@]5(CC67[C@@H]3[C@@H](C(CC6C4N5C2)C(=C)[C@@H]7O)O)O

InChI

InChI=1S/C20H27NO3/c1-9-10-6-11-14-18-5-3-4-17(2)8-21(14)20(24,16(17)18)7-19(11,15(9)23)13(18)12(10)22/h10-16,22-24H,1,3-8H2,2H3/t10?,11?,12-,13-,14?,15+,16+,17-,18-,19?,20-/m1/s1

InChIKey

VDBKGYFMEGDQHS-HAYSWLRJSA-N

Compound name

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

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]+	330.206376	162.4
[M+Na]+	352.188318	165.3
[M-H]-	328.191824	156.9
[M+NH4]+	347.232923	191.7
[M+K]+	368.162258	156.0
[M+H-H2O]+	312.196360	152.4
[M+HCOO]-	374.197301	156.2
[M+CH3COO]-	388.212951	167.8
[M+Na-2H]-	350.173766	164.5
[M]+	329.19855142	161.9
[M]-	329.19964858	161.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

330.206376

162.4

[M+Na]+

352.188318

165.3

[M-H]-

328.191824

156.9

[M+NH4]+

347.232923

191.7

[M+K]+

368.162258

156.0

[M+H-H2O]+

312.196360

152.4

[M+HCOO]-

374.197301

156.2

[M+CH3COO]-

388.212951

167.8

[M+Na-2H]-

350.173766

164.5

[M]+

329.19855142

161.9

[M]-

329.19964858

161.9

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

Hetisan-6,11,15-triol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe