CID 72185

Avarol

Structural Information

Molecular Formula
C21H30O2
SMILES
C[C@H]1CC[C@]2([C@H]([C@]1(C)CC3=C(C=CC(=C3)O)O)CCC=C2C)C
InChI
InChI=1S/C21H30O2/c1-14-6-5-7-19-20(14,3)11-10-15(2)21(19,4)13-16-12-17(22)8-9-18(16)23/h6,8-9,12,15,19,22-23H,5,7,10-11,13H2,1-4H3/t15-,19+,20+,21+/m0/s1
InChIKey
JSPUCPNQXKTYRO-LWILDLIXSA-N
Compound name
2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]benzene-1,4-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

67
References

1535
Patents

314.22458 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.23186 177.6
[M+Na]+ 337.21380 184.3
[M-H]- 313.21730 182.2
[M+NH4]+ 332.25840 196.4
[M+K]+ 353.18774 179.0
[M+H-H2O]+ 297.22184 171.1
[M+HCOO]- 359.22278 190.8
[M+CH3COO]- 373.23843 206.3
[M+Na-2H]- 335.19925 178.9
[M]+ 314.22403 174.0
[M]- 314.22513 174.0
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