CID 100659

Rapanone

Structural Information

Molecular Formula
C19H30O4
SMILES
CCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O
InChI
InChI=1S/C19H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(22)16(20)14-17(21)19(15)23/h14,20,23H,2-13H2,1H3
InChIKey
AMKNOBHCKRZHIO-UHFFFAOYSA-N
Compound name
2,5-dihydroxy-3-tridecylcyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

17
References

63
Patents

322.21442 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.22170 179.5
[M+Na]+ 345.20364 184.7
[M-H]- 321.20714 179.4
[M+NH4]+ 340.24824 193.1
[M+K]+ 361.17758 179.9
[M+H-H2O]+ 305.21168 172.8
[M+HCOO]- 367.21262 197.4
[M+CH3COO]- 381.22827 208.0
[M+Na-2H]- 343.18909 177.9
[M]+ 322.21387 183.8
[M]- 322.21497 183.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe