CID 172054118

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

Structural Information

Molecular Formula
C27H36O2
SMILES
C[C@]12CCCC([C@@H]1CC[C@@]([C@@H]2CC3=CC=C(C=C3)OC4=CC=CC=C4)(C)O)(C)C
InChI
InChI=1S/C27H36O2/c1-25(2)16-8-17-26(3)23(25)15-18-27(4,28)24(26)19-20-11-13-22(14-12-20)29-21-9-6-5-7-10-21/h5-7,9-14,23-24,28H,8,15-19H2,1-4H3/t23-,24+,26-,27+/m0/s1
InChIKey
YYGWKSNGRSZHFE-AEZNDSDVSA-N
Compound name
(1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-1-[(4-phenoxyphenyl)methyl]-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

392.27155 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.27883 200.7
[M+Na]+ 415.26077 205.6
[M-H]- 391.26427 208.6
[M+NH4]+ 410.30537 217.8
[M+K]+ 431.23471 199.9
[M+H-H2O]+ 375.26881 190.5
[M+HCOO]- 437.26975 213.1
[M+CH3COO]- 451.28540 208.7
[M+Na-2H]- 413.24622 201.7
[M]+ 392.27100 196.6
[M]- 392.27210 196.6
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.