CID 250604

5309-40-0

Structural Information

Molecular Formula
C21H32O5
SMILES
CC12CCCC(C1CCC34C2CC(C(=C3)C(C)(C)O)OO4)(C)C(=O)OC
InChI
InChI=1S/C21H32O5/c1-18(2,23)13-12-21-10-7-15-19(3,16(21)11-14(13)25-26-21)8-6-9-20(15,4)17(22)24-5/h12,14-16,23H,6-11H2,1-5H3
InChIKey
IOWHRFKVRZOMCP-UHFFFAOYSA-N
Compound name
methyl 16-(2-hydroxypropan-2-yl)-5,9-dimethyl-13,14-dioxatetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

364.22498 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.23226 185.3
[M+Na]+ 387.21420 188.0
[M-H]- 363.21770 183.7
[M+NH4]+ 382.25880 205.2
[M+K]+ 403.18814 187.7
[M+H-H2O]+ 347.22224 177.4
[M+HCOO]- 409.22318 183.6
[M+CH3COO]- 423.23883 191.8
[M+Na-2H]- 385.19965 194.8
[M]+ 364.22443 187.3
[M]- 364.22553 187.3
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.