CID 495212

Nsc645994

Structural Information

Molecular Formula
C21H32O4
SMILES
CC(C)C1=CC23CCC4C(C2CC1OO3)(CCCC4(C)C(=O)OC)C
InChI
InChI=1S/C21H32O4/c1-13(2)14-12-21-10-7-16-19(3,17(21)11-15(14)24-25-21)8-6-9-20(16,4)18(22)23-5/h12-13,15-17H,6-11H2,1-5H3
InChIKey
NAAKMWGAXDJMGM-UHFFFAOYSA-N
Compound name
methyl 5,9-dimethyl-16-propan-2-yl-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

0
References

0
Patents

348.23007 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.237346 180.8
[M+Na]+ 371.219288 183.3
[M-H]- 347.222794 180.4
[M+NH4]+ 366.263893 201.8
[M+K]+ 387.193228 182.7
[M+H-H2O]+ 331.227330 171.7
[M+HCOO]- 393.228271 180.9
[M+CH3COO]- 407.243921 187.8
[M+Na-2H]- 369.204736 187.5
[M]+ 348.22952142 182.3
[M]- 348.23061858 182.3
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.