CID 42608265

(+-)-trihydroxy-decipiadiene

Structural Information

Molecular Formula
C20H32O3
SMILES
C[C@@H]1CC[C@H]2[C@H]3[C@@H]1CC=C([C@H]3C2(CC/C=C(\C)/CO)CO)CO
InChI
InChI=1S/C20H32O3/c1-13(10-21)4-3-9-20(12-23)17-8-5-14(2)16-7-6-15(11-22)19(20)18(16)17/h4,6,14,16-19,21-23H,3,5,7-12H2,1-2H3/b13-4+/t14-,16-,17+,18-,19-,20?/m1/s1
InChIKey
XWUIGIQNNFPWFK-WEHVBUNISA-N
Compound name
(E)-5-[(1S,3S,7R,8R,11R)-2,4-bis(hydroxymethyl)-8-methyl-2-tricyclo[5.3.1.03,11]undec-4-enyl]-2-methylpent-2-en-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.23514 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.24242 186.0
[M+Na]+ 343.22436 188.2
[M-H]- 319.22786 184.9
[M+NH4]+ 338.26896 196.4
[M+K]+ 359.19830 186.1
[M+H-H2O]+ 303.23240 175.8
[M+HCOO]- 365.23334 193.8
[M+CH3COO]- 379.24899 209.4
[M+Na-2H]- 341.20981 184.5
[M]+ 320.23459 192.1
[M]- 320.23569 192.1
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.