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

0
References

5
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

patents stripe