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 185.9
[M+Na]+ 333.18249 191.7
[M-H]- 309.18599 187.6
[M+NH4]+ 328.22709 202.6
[M+K]+ 349.15643 189.3
[M+H-H2O]+ 293.19053 173.8
[M+HCOO]- 355.19147 195.0
[M+CH3COO]- 369.20712 194.3
[M+Na-2H]- 331.16794 193.1
[M]+ 310.19272 197.9
[M]- 310.19382 197.9
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.