PubChemLite - (1s,4s,6s,9s,10r,12s,13s)-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-6,13-diol (C20H34O3)

Structural Information

Molecular Formula

SMILES

C[C@@]12CC[C@@H](C([C@H]1CC[C@]34[C@H]2C[C@H](CC3)[C@@](C4)(CO)O)(C)C)O

InChI

InChI=1S/C20H34O3/c1-17(2)14-5-9-19-8-4-13(20(23,11-19)12-21)10-15(19)18(14,3)7-6-16(17)22/h13-16,21-23H,4-12H2,1-3H3/t13-,14+,15-,16-,18+,19+,20+/m0/s1

InChIKey

MGZCTUDLVVCKCA-NQOFJFAASA-N

Compound name

(1S,4S,6S,9S,10R,12S,13S)-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-6,13-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]+	323.25808	181.6
[M+Na]+	345.24002	185.1
[M-H]-	321.24352	176.6
[M+NH4]+	340.28462	206.6
[M+K]+	361.21396	179.1
[M+H-H2O]+	305.24806	173.8
[M+HCOO]-	367.24900	179.6
[M+CH3COO]-	381.26465	187.3
[M+Na-2H]-	343.22547	187.9
[M]+	322.25025	177.2
[M]-	322.25135	177.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

323.25808

181.6

[M+Na]+

345.24002

185.1

[M-H]-

321.24352

176.6

[M+NH4]+

340.28462

206.6

[M+K]+

361.21396

179.1

[M+H-H2O]+

305.24806

173.8

[M+HCOO]-

367.24900

179.6

[M+CH3COO]-

381.26465

187.3

[M+Na-2H]-

343.22547

187.9

[M]+

322.25025

177.2

[M]-

322.25135

177.2

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

(1s,4s,6s,9s,10r,12s,13s)-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-6,13-diol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe