CID 16727793

2-adamantylmethyl 2-[(1s,2r,5s,6r)-2-methyl-3,4,7-trioxabicyclo[4.1.0]heptan-5-yl]acetate

Structural Information

Molecular Formula
C18H26O5
SMILES
C[C@@H]1[C@@H]2[C@@H](O2)[C@@H](OO1)CC(=O)OCC3C4CC5CC(C4)CC3C5
InChI
InChI=1S/C18H26O5/c1-9-17-18(21-17)15(23-22-9)7-16(19)20-8-14-12-3-10-2-11(5-12)6-13(14)4-10/h9-15,17-18H,2-8H2,1H3/t9-,10?,11?,12?,13?,14?,15+,17-,18+/m1/s1
InChIKey
YEJCAXJRQIAKOU-XCRLVLSDSA-N
Compound name
2-adamantylmethyl 2-[(1R,2S,5R,6S)-5-methyl-3,4,7-trioxabicyclo[4.1.0]heptan-2-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

322.178 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.18528 166.5
[M+Na]+ 345.16722 168.9
[M-H]- 321.17072 167.2
[M+NH4]+ 340.21182 177.6
[M+K]+ 361.14116 168.7
[M+H-H2O]+ 305.17526 157.6
[M+HCOO]- 367.17620 164.8
[M+CH3COO]- 381.19185 173.1
[M+Na-2H]- 343.15267 173.8
[M]+ 322.17745 172.3
[M]- 322.17855 172.3
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.