CID 97182194

(1s,2s,3r,5s)-2,6,6-trimethyl-2-(naphthalen-2-ylmethoxy)bicyclo(3.1.1)heptan-3-ol

Structural Information

Molecular Formula
C21H26O2
SMILES
C[C@@]1([C@H]2C[C@H](C2(C)C)C[C@H]1O)OCC3=CC4=CC=CC=C4C=C3
InChI
InChI=1S/C21H26O2/c1-20(2)17-11-18(20)21(3,19(22)12-17)23-13-14-8-9-15-6-4-5-7-16(15)10-14/h4-10,17-19,22H,11-13H2,1-3H3/t17-,18-,19+,21-/m0/s1
InChIKey
NPEWTQVRFLMGHP-HUUJSLGLSA-N
Compound name
(1S,2S,3R,5S)-2,6,6-trimethyl-2-(naphthalen-2-ylmethoxy)bicyclo[3.1.1]heptan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.19327 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.20055 172.0
[M+Na]+ 333.18249 180.9
[M+NH4]+ 328.22709 181.8
[M+K]+ 349.15643 170.1
[M-H]- 309.18599 171.4
[M+Na-2H]- 331.16794 173.0
[M]+ 310.19272 172.5
[M]- 310.19382 172.5
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.