CID 499878

(2s,13s,5r,6r)-6-(hydroxymethyl)-2,6,13-trimethyl-14-oxapentacyclo[10.4.1.0<1,10>.0<2,7>.0<13,15>]heptadecan-5-ol

Structural Information

Molecular Formula
C20H32O3
SMILES
C[C@]12CC[C@H]([C@@]([C@@H]1CC[C@@H]3C24C[C@@H](C3)[C@]5(C(C4)O5)C)(C)CO)O
InChI
InChI=1S/C20H32O3/c1-17(11-21)14-5-4-12-8-13-9-20(12,10-16-19(13,3)23-16)18(14,2)7-6-15(17)22/h12-16,21-22H,4-11H2,1-3H3/t12-,13+,14-,15+,16?,17-,18-,19-,20?/m0/s1
InChIKey
QUUIOIWLOGPMLZ-LGWUAWDNSA-N
Compound name
(2S,5R,6R,7R,10S,12R,13S)-6-(hydroxymethyl)-2,6,13-trimethyl-14-oxapentacyclo[10.4.1.01,10.02,7.013,15]heptadecan-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

320.23514 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.24242 178.1
[M+Na]+ 343.22436 186.1
[M-H]- 319.22786 181.3
[M+NH4]+ 338.26896 198.2
[M+K]+ 359.19830 182.9
[M+H-H2O]+ 303.23240 173.5
[M+HCOO]- 365.23334 181.1
[M+CH3COO]- 379.24899 186.6
[M+Na-2H]- 341.20981 182.0
[M]+ 320.23459 178.1
[M]- 320.23569 178.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.