CID 5964600

(r)-marmin

Structural Information

Molecular Formula
C19H24O5
SMILES
C/C(=C\COC1=CC2=C(C=C1)C=CC(=O)O2)/CCC(C(C)(C)O)O
InChI
InChI=1S/C19H24O5/c1-13(4-8-17(20)19(2,3)22)10-11-23-15-7-5-14-6-9-18(21)24-16(14)12-15/h5-7,9-10,12,17,20,22H,4,8,11H2,1-3H3/b13-10+
InChIKey
QYYKWTUUCOTGNS-JLHYYAGUSA-N
Compound name
7-[(E)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

332.16238 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.16966 178.8
[M+Na]+ 355.15160 184.3
[M-H]- 331.15510 180.8
[M+NH4]+ 350.19620 191.0
[M+K]+ 371.12554 182.0
[M+H-H2O]+ 315.15964 172.2
[M+HCOO]- 377.16058 193.7
[M+CH3COO]- 391.17623 206.7
[M+Na-2H]- 353.13705 182.2
[M]+ 332.16183 182.7
[M]- 332.16293 182.7
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

No patent data available for this compound.