CID 163285971

Penipurdin a

Structural Information

Molecular Formula
C18H16O6
SMILES
C[C@@H](CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3OC)O)O
InChI
InChI=1S/C18H16O6/c1-8(19)3-9-4-11-15(13(21)5-9)18(23)16-12(17(11)22)6-10(20)7-14(16)24-2/h4-8,19-21H,3H2,1-2H3/t8-/m0/s1
InChIKey
UDGPOMVMLXQVQR-QMMMGPOBSA-N
Compound name
1,6-dihydroxy-3-[(2S)-2-hydroxypropyl]-8-methoxyanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.0947 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.101976 171.2
[M+Na]+ 351.083918 180.6
[M-H]- 327.087424 173.5
[M+NH4]+ 346.128523 185.8
[M+K]+ 367.057858 176.8
[M+H-H2O]+ 311.091960 164.9
[M+HCOO]- 373.092901 186.4
[M+CH3COO]- 387.108551 208.0
[M+Na-2H]- 349.069366 173.1
[M]+ 328.09415142 174.3
[M]- 328.09524858 174.3
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.