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

2
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

patents stripe