CID 10775429

Isodihydroagarofuran

Structural Information

Molecular Formula
C15H26O
SMILES
C[C@H]1CCC[C@@]2([C@]13C[C@@H](CC2)C(O3)(C)C)C
InChI
InChI=1S/C15H26O/c1-11-6-5-8-14(4)9-7-12-10-15(11,14)16-13(12,2)3/h11-12H,5-10H2,1-4H3/t11-,12+,14-,15-/m0/s1
InChIKey
HVAVUZLEYSAYGE-NEBZKDRISA-N
Compound name
(1S,2S,6S,9R)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

63
References

1
Patents

222.19836 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.20564 152.4
[M+Na]+ 245.18758 159.0
[M-H]- 221.19108 156.8
[M+NH4]+ 240.23218 179.5
[M+K]+ 261.16152 156.8
[M+H-H2O]+ 205.19562 147.6
[M+HCOO]- 267.19656 165.8
[M+CH3COO]- 281.21221 164.4
[M+Na-2H]- 243.17303 157.8
[M]+ 222.19781 149.5
[M]- 222.19891 149.5
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