CID 5743072

[acetoxy(tetramethyl)[?]yl] acetate

Structural Information

Molecular Formula
C24H38O4
SMILES
CC(=O)O[C@H]1C[C@@H]2[C@](CCCC2(C)C)([C@]34[C@@H]1C[C@H](C(C3)(CC4)C)OC(=O)C)C
InChI
InChI=1S/C24H38O4/c1-15(25)27-18-13-19-21(3,4)8-7-9-23(19,6)24-11-10-22(5,14-24)20(12-17(18)24)28-16(2)26/h17-20H,7-14H2,1-6H3/t17-,18+,19+,20-,22?,23+,24+/m1/s1
InChIKey
GUTPMDALNDNXIV-QOAQDXAASA-N
Compound name
[(1S,2S,7S,9S,10S,12R)-12-acetyloxy-2,6,6,13-tetramethyl-9-tetracyclo[11.2.1.01,10.02,7]hexadecanyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

390.277 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.28428 196.0
[M+Na]+ 413.26622 200.5
[M-H]- 389.26972 198.8
[M+NH4]+ 408.31082 219.9
[M+K]+ 429.24016 196.7
[M+H-H2O]+ 373.27426 190.4
[M+HCOO]- 435.27520 202.2
[M+CH3COO]- 449.29085 223.6
[M+Na-2H]- 411.25167 195.3
[M]+ 390.27645 194.3
[M]- 390.27755 194.3
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.