CID 452334

Avarol f

Structural Information

Molecular Formula
C21H30O3
SMILES
C[C@H]1CC[C@]2([C@H]([C@]1(C)CC3=C(C=CC(=C3O)O)O)CCC=C2C)C
InChI
InChI=1S/C21H30O3/c1-13-6-5-7-18-20(13,3)11-10-14(2)21(18,4)12-15-16(22)8-9-17(23)19(15)24/h6,8-9,14,18,22-24H,5,7,10-12H2,1-4H3/t14-,18+,20+,21+/m0/s1
InChIKey
RKQAGRNQCPPFNA-FEHMIHBQSA-N
Compound name
3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]benzene-1,2,4-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

330.21948 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.22676 180.8
[M+Na]+ 353.20870 187.8
[M-H]- 329.21220 184.3
[M+NH4]+ 348.25330 198.5
[M+K]+ 369.18264 182.6
[M+H-H2O]+ 313.21674 174.8
[M+HCOO]- 375.21768 192.6
[M+CH3COO]- 389.23333 207.5
[M+Na-2H]- 351.19415 181.3
[M]+ 330.21893 177.4
[M]- 330.22003 177.4
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

No patent data available for this compound.