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

1
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]+ 307.26318 196.0
[M+Na]+ 329.24512 200.3
[M-H]- 305.24862 197.0
[M+NH4]+ 324.28972 206.3
[M+K]+ 345.21906 198.5
[M+H-H2O]+ 289.25316 192.8
[M+HCOO]- 351.25410 200.3
[M+CH3COO]- 365.26975 231.9
[M+Na-2H]- 327.23057 189.5
[M]+ 306.25535 193.7
[M]- 306.25645 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.