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]+ 329.10198 171.2
[M+Na]+ 351.08392 180.6
[M-H]- 327.08742 173.5
[M+NH4]+ 346.12852 185.8
[M+K]+ 367.05786 176.8
[M+H-H2O]+ 311.09196 164.9
[M+HCOO]- 373.09290 186.4
[M+CH3COO]- 387.10855 208.0
[M+Na-2H]- 349.06937 173.1
[M]+ 328.09415 174.3
[M]- 328.09525 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.