CID 90658403

Cyclooctat-9-ene-5,7-diol

Structural Information

Molecular Formula
C20H34O2
SMILES
C[C@H]1C[C@@H]([C@H]2[C@H]1C[C@@]\3(CC[C@H](/C3=C/C[C@@]2(C)O)C(C)C)C)O
InChI
InChI=1S/C20H34O2/c1-12(2)14-6-8-19(4)11-15-13(3)10-17(21)18(15)20(5,22)9-7-16(14)19/h7,12-15,17-18,21-22H,6,8-11H2,1-5H3/b16-7-/t13-,14-,15-,17-,18+,19-,20+/m0/s1
InChIKey
PAGWWOOUBKDVRF-KLAOOFIFSA-N
Compound name
(1S,3S,4S,6S,7R,8R,10Z,12S)-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-10-ene-6,8-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

306.2559 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.263176 196.0
[M+Na]+ 329.245118 200.3
[M-H]- 305.248624 197.0
[M+NH4]+ 324.289723 206.3
[M+K]+ 345.219058 198.5
[M+H-H2O]+ 289.253160 192.8
[M+HCOO]- 351.254101 200.3
[M+CH3COO]- 365.269751 231.9
[M+Na-2H]- 327.230566 189.5
[M]+ 306.25535142 193.7
[M]- 306.25644858 193.7
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.