CID 128001

Protosappanin a

Structural Information

Molecular Formula
C15H12O5
SMILES
C1C(=O)COC2=C(C=CC(=C2)O)C3=CC(=C(C=C31)O)O
InChI
InChI=1S/C15H12O5/c16-9-1-2-11-12-6-14(19)13(18)4-8(12)3-10(17)7-20-15(11)5-9/h1-2,4-6,16,18-19H,3,7H2
InChIKey
MUKYVRVYBBYJSI-UHFFFAOYSA-N
Compound name
5,14,15-trihydroxy-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

23
References

35
Patents

272.06848 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.07576 161.4
[M+Na]+ 295.05770 167.4
[M-H]- 271.06120 163.0
[M+NH4]+ 290.10230 168.5
[M+K]+ 311.03164 166.7
[M+H-H2O]+ 255.06574 157.7
[M+HCOO]- 317.06668 168.4
[M+CH3COO]- 331.08233 165.8
[M+Na-2H]- 293.04315 161.8
[M]+ 272.06793 161.4
[M]- 272.06903 161.4
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