CID 460846

Pradinone i

Structural Information

Molecular Formula
C25H18O10
SMILES
CC1=CC2=C(C3=C(C4=C(C=C3[C@@H]([C@H]2O)O)C(=O)C5=C(C4=O)C=C(C=C5O)OC)O)C(=C1C(=O)O)O
InChI
InChI=1S/C25H18O10/c1-7-3-9-16(23(31)14(7)25(33)34)17-11(22(30)21(9)29)6-12-18(24(17)32)20(28)10-4-8(35-2)5-13(26)15(10)19(12)27/h3-6,21-22,26,29-32H,1-2H3,(H,33,34)/t21-,22-/m0/s1
InChIKey
YKVHLDYSTLOBDC-VXKWHMMOSA-N
Compound name
(5S,6S)-1,5,6,9,14-pentahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

478.09 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.09728 206.2
[M+Na]+ 501.07922 214.9
[M-H]- 477.08272 206.8
[M+NH4]+ 496.12382 214.1
[M+K]+ 517.05316 212.7
[M+H-H2O]+ 461.08726 198.5
[M+HCOO]- 523.08820 211.5
[M+CH3COO]- 537.10385 239.2
[M+Na-2H]- 499.06467 205.7
[M]+ 478.08945 210.0
[M]- 478.09055 210.0
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.