CID 10499386

Lansiumarin b

Structural Information

Molecular Formula
C21H22O6
SMILES
C/C(=C\COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)/C/C=C/C(C)(C)OO
InChI
InChI=1S/C21H22O6/c1-14(5-4-10-21(2,3)27-23)8-11-25-20-18-16(9-12-24-18)13-15-6-7-17(22)26-19(15)20/h4,6-10,12-13,23H,5,11H2,1-3H3/b10-4+,14-8+
InChIKey
NNZMYFZCHMIZMN-OVXNXNIRSA-N
Compound name
9-[(2E,5E)-7-hydroperoxy-3,7-dimethylocta-2,5-dienoxy]furo[3,2-g]chromen-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.14163 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.148906 187.5
[M+Na]+ 393.130848 196.1
[M-H]- 369.134354 193.3
[M+NH4]+ 388.175453 200.6
[M+K]+ 409.104788 194.1
[M+H-H2O]+ 353.138890 181.4
[M+HCOO]- 415.139831 205.4
[M+CH3COO]- 429.155481 213.9
[M+Na-2H]- 391.116296 192.9
[M]+ 370.14108142 197.0
[M]- 370.14217858 197.0
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.