CID 458010

Heraclenin

Structural Information

Molecular Formula
C16H14O5
SMILES
CC1([C@H](O1)COC2=C3C(=CC4=C2OC=C4)C=CC(=O)O3)C
InChI
InChI=1S/C16H14O5/c1-16(2)11(21-16)8-19-15-13-10(5-6-18-13)7-9-3-4-12(17)20-14(9)15/h3-7,11H,8H2,1-2H3/t11-/m1/s1
InChIKey
CTJZWFCPUDPLME-LLVKDONJSA-N
Compound name
9-[[(2R)-3,3-dimethyloxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

24
References

32
Patents

286.08414 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.091416 160.3
[M+Na]+ 309.073358 174.9
[M-H]- 285.076864 173.0
[M+NH4]+ 304.117963 173.8
[M+K]+ 325.047298 175.1
[M+H-H2O]+ 269.081400 154.7
[M+HCOO]- 331.082341 181.5
[M+CH3COO]- 345.097991 175.1
[M+Na-2H]- 307.058806 169.7
[M]+ 286.08359142 173.6
[M]- 286.08468858 173.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.