Kalmanol (C20H34O6)

Structural Information

Molecular Formula

SMILES

C[C@]1(C[C@]2(C[C@H]([C@]3([C@@H](C[C@@H](C3(C)C)O)[C@]([C@H]4[C@H]2[C@@H]1CC4)(C)O)O)O)O)O

InChI

InChI=1S/C20H34O6/c1-16(2)13(21)7-12-18(4,24)11-6-5-10-15(11)19(25,9-17(10,3)23)8-14(22)20(12,16)26/h10-15,21-26H,5-9H2,1-4H3/t10-,11+,12-,13-,14+,15+,17+,18+,19-,20-/m0/s1

InChIKey

PNXZEOYIDGRIFH-NGLUFDEMSA-N

Compound name

(1R,2R,3S,5S,7R,8R,10S,12R,13S,16R)-2,6,6,12-tetramethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,5,7,8,10,12-hexol

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]+	371.242806	222.8
[M+Na]+	393.224748	227.9
[M-H]-	369.228254	221.9
[M+NH4]+	388.269353	234.0
[M+K]+	409.198688	224.9
[M+H-H2O]+	353.232790	221.0
[M+HCOO]-	415.233731	223.2
[M+CH3COO]-	429.249381	222.9
[M+Na-2H]-	391.210196	215.6
[M]+	370.23498142	220.6
[M]-	370.23607858	220.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.242806

222.8

[M+Na]+

393.224748

227.9

[M-H]-

369.228254

221.9

[M+NH4]+

388.269353

234.0

[M+K]+

409.198688

224.9

[M+H-H2O]+

353.232790

221.0

[M+HCOO]-

415.233731

223.2

[M+CH3COO]-

429.249381

222.9

[M+Na-2H]-

391.210196

215.6

[M]+

370.23498142

220.6

[M]-

370.23607858

220.6

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

Kalmanol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe