CID 5467942

Cyclooctatin

Structural Information

Molecular Formula
C20H34O3
SMILES
CC(C)C\1CCC2(/C1=C\CC(C3C(CC(C3C2)CO)O)(C)O)C
InChI
InChI=1S/C20H34O3/c1-12(2)14-5-7-19(3)10-15-13(11-21)9-17(22)18(15)20(4,23)8-6-16(14)19/h6,12-15,17-18,21-23H,5,7-11H2,1-4H3/b16-6-
InChIKey
MSKFOQCDNOFJAT-SOFYXZRVSA-N
Compound name
(10Z)-4-(hydroxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-10-ene-6,8-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

7
References

36
Patents

322.2508 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.25808 196.9
[M+Na]+ 345.24002 201.1
[M-H]- 321.24352 197.4
[M+NH4]+ 340.28462 206.6
[M+K]+ 361.21396 199.2
[M+H-H2O]+ 305.24806 193.9
[M+HCOO]- 367.24900 200.7
[M+CH3COO]- 381.26465 231.8
[M+Na-2H]- 343.22547 190.5
[M]+ 322.25025 194.6
[M]- 322.25135 194.6
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.