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]+ 311.200546 185.9
[M+Na]+ 333.182488 191.7
[M-H]- 309.185994 187.6
[M+NH4]+ 328.227093 202.6
[M+K]+ 349.156428 189.3
[M+H-H2O]+ 293.190530 173.8
[M+HCOO]- 355.191471 195.0
[M+CH3COO]- 369.207121 194.3
[M+Na-2H]- 331.167936 193.1
[M]+ 310.19272142 197.9
[M]- 310.19381858 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.