CID 21603104

Cabreuva oxide d

Structural Information

Molecular Formula
C15H24O
SMILES
CC1=C[C@@H]2C[C@](OC([C@@H]2CC1)(C)C)(C)C=C
InChI
InChI=1S/C15H24O/c1-6-15(5)10-12-9-11(2)7-8-13(12)14(3,4)16-15/h6,9,12-13H,1,7-8,10H2,2-5H3/t12-,13-,15+/m1/s1
InChIKey
NIGRJVWIKNICMW-NFAWXSAZSA-N
Compound name
(3R,4aS,8aR)-3-ethenyl-1,1,3,6-tetramethyl-4a,7,8,8a-tetrahydro-4H-isochromene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

220.18271 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.18999 149.7
[M+Na]+ 243.17193 157.1
[M-H]- 219.17543 154.6
[M+NH4]+ 238.21653 172.5
[M+K]+ 259.14587 155.3
[M+H-H2O]+ 203.17997 144.9
[M+HCOO]- 265.18091 165.9
[M+CH3COO]- 279.19656 192.2
[M+Na-2H]- 241.15738 155.2
[M]+ 220.18216 147.9
[M]- 220.18326 147.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe