CID 172054117

(1r,2r,4as,8as)-1-[(4-hydroxyphenyl)methyl]-2,5,5,8a-tetramethyl-decalin-2-ol

Structural Information

Molecular Formula
C21H32O2
SMILES
C[C@]12CCCC([C@@H]1CC[C@@]([C@@H]2CC3=CC=C(C=C3)O)(C)O)(C)C
InChI
InChI=1S/C21H32O2/c1-19(2)11-5-12-20(3)17(19)10-13-21(4,23)18(20)14-15-6-8-16(22)9-7-15/h6-9,17-18,22-23H,5,10-14H2,1-4H3/t17-,18+,20-,21+/m0/s1
InChIKey
ABOCBBBQGIRFLO-IZZBFERCSA-N
Compound name
(1R,2R,4aS,8aS)-1-[(4-hydroxyphenyl)methyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.24023 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.24751 178.5
[M+Na]+ 339.22945 184.5
[M-H]- 315.23295 182.8
[M+NH4]+ 334.27405 199.0
[M+K]+ 355.20339 179.6
[M+H-H2O]+ 299.23749 172.2
[M+HCOO]- 361.23843 190.4
[M+CH3COO]- 375.25408 205.2
[M+Na-2H]- 337.21490 180.7
[M]+ 316.23968 173.7
[M]- 316.24078 173.7
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.