PubChemLite - (1r,4s,9s,10r,12s)-13-[(1r)-1,2-dihydroxyethyl]-5,5,9-trimethyl-tetracyclo[10.2.2.01,10.04,9]hexadecan-6-one (C21H34O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H34O3/c1-19(2)16-5-9-21-8-4-13(14(11-21)15(23)12-22)10-17(21)20(16,3)7-6-18(19)24/h13-17,22-23H,4-12H2,1-3H3/t13-,14?,15-,16+,17-,20+,21+/m0/s1

InChIKey

BAIXBFGTEGAMFV-IFMUHJAVSA-N

Compound name

(1R,4S,9S,10R,12S)-13-[(1R)-1,2-dihydroxyethyl]-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-6-one

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]+	335.25808	183.3
[M+Na]+	357.24002	185.1
[M-H]-	333.24352	178.8
[M+NH4]+	352.28462	206.3
[M+K]+	373.21396	179.7
[M+H-H2O]+	317.24806	175.5
[M+HCOO]-	379.24900	181.5
[M+CH3COO]-	393.26465	188.6
[M+Na-2H]-	355.22547	187.4
[M]+	334.25025	178.6
[M]-	334.25135	178.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

335.25808

183.3

[M+Na]+

357.24002

185.1

[M-H]-

333.24352

178.8

[M+NH4]+

352.28462

206.3

[M+K]+

373.21396

179.7

[M+H-H2O]+

317.24806

175.5

[M+HCOO]-

379.24900

181.5

[M+CH3COO]-

393.26465

188.6

[M+Na-2H]-

355.22547

187.4

[M]+

334.25025

178.6

[M]-

334.25135

178.6

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

(1r,4s,9s,10r,12s)-13-[(1r)-1,2-dihydroxyethyl]-5,5,9-trimethyl-tetracyclo[10.2.2.01,10.04,9]hexadecan-6-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe