CID 455062

Toxiusol, p-hydroquinone deriv.

Structural Information

Molecular Formula
C36H54O2
SMILES
C[C@H]1CC[C@H]2C(=CCCC2(C)C)[C@]1(C)CC[C@@]3(CCCC4C3=CC[C@H]([C@@]4(C)CC5=C(C=CC(=C5)O)O)C)C
InChI
InChI=1S/C36H54O2/c1-24-12-15-28-30(10-8-18-33(28,3)4)35(24,6)21-20-34(5)19-9-11-31-29(34)16-13-25(2)36(31,7)23-26-22-27(37)14-17-32(26)38/h10,14,16-17,22,24-25,28,31,37-38H,8-9,11-13,15,18-21,23H2,1-7H3/t24-,25+,28-,31?,34-,35+,36+/m0/s1
InChIKey
MODPMDZVEQEKRC-QVFHWQGFSA-N
Compound name
2-[[(1R,2R,5S)-5-[2-[(1R,2S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-1,2,5-trimethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methyl]benzene-1,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

518.41235 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.41963 233.0
[M+Na]+ 541.40157 236.6
[M-H]- 517.40507 238.9
[M+NH4]+ 536.44617 247.6
[M+K]+ 557.37551 229.3
[M+H-H2O]+ 501.40961 221.4
[M+HCOO]- 563.41055 235.6
[M+CH3COO]- 577.42620 237.1
[M+Na-2H]- 539.38702 227.8
[M]+ 518.41180 226.5
[M]- 518.41290 226.5
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.