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]+ 371.14891 187.5
[M+Na]+ 393.13085 196.1
[M-H]- 369.13435 193.3
[M+NH4]+ 388.17545 200.6
[M+K]+ 409.10479 194.1
[M+H-H2O]+ 353.13889 181.4
[M+HCOO]- 415.13983 205.4
[M+CH3COO]- 429.15548 213.9
[M+Na-2H]- 391.11630 192.9
[M]+ 370.14108 197.0
[M]- 370.14218 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.