CID 475566

Toxiusol diacetate

Structural Information

Molecular Formula
C40H58O4
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)OC(=O)C)OC(=O)C)C)C
InChI
InChI=1S/C40H58O4/c1-26-14-17-32-34(12-10-20-37(32,5)6)39(26,8)23-22-38(7)21-11-13-35-33(38)18-15-27(2)40(35,9)25-30-24-31(43-28(3)41)16-19-36(30)44-29(4)42/h12,16,18-19,24,26-27,32,35H,10-11,13-15,17,20-23,25H2,1-9H3/t26-,27+,32-,35?,38-,39+,40+/m0/s1
InChIKey
AOJIPBMOUXGDMY-YKOVKXBISA-N
Compound name
[4-acetyloxy-3-[[(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]phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

602.43353 Da
Monoisotopic Mass

11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.44081 249.0
[M+Na]+ 625.42275 250.9
[M-H]- 601.42625 256.3
[M+NH4]+ 620.46735 260.9
[M+K]+ 641.39669 246.6
[M+H-H2O]+ 585.43079 237.0
[M+HCOO]- 647.43173 251.7
[M+CH3COO]- 661.44738 267.1
[M+Na-2H]- 623.40820 241.6
[M]+ 602.43298 247.2
[M]- 602.43408 247.2
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.