CID 155924905

(1r)-1-[(1r,4s,6r,9s,10r,12s)-6-hydroxy-5,5,9-trimethyl-13-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]ethane-1,2-diol

Structural Information

Molecular Formula
C21H36O3
SMILES
C[C@@]12CC[C@H](C([C@H]1CC[C@]34[C@H]2C[C@H](CC3)C(C4)[C@H](CO)O)(C)C)O
InChI
InChI=1S/C21H36O3/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/h13-18,22-24H,4-12H2,1-3H3/t13-,14?,15-,16+,17-,18+,20+,21+/m0/s1
InChIKey
ZBJGOMMGLUPHDY-OTAVTKIBSA-N
Compound name
(1R)-1-[(1R,4S,6R,9S,10R,12S)-6-hydroxy-5,5,9-trimethyl-13-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]ethane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

336.26645 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.27373 185.7
[M+Na]+ 359.25567 186.9
[M-H]- 335.25917 179.8
[M+NH4]+ 354.30027 208.1
[M+K]+ 375.22961 181.4
[M+H-H2O]+ 319.26371 178.4
[M+HCOO]- 381.26465 182.2
[M+CH3COO]- 395.28030 190.3
[M+Na-2H]- 357.24112 189.4
[M]+ 336.26590 180.1
[M]- 336.26700 180.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.