CID 73574

Pradimicin m

Structural Information

Molecular Formula
C24H16O10
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)O)O)C(=C1C(=O)O)O
InChI
InChI=1S/C24H16O10/c1-6-2-8-15(22(31)13(6)24(33)34)16-10(21(30)20(8)29)5-11-17(23(16)32)19(28)9-3-7(25)4-12(26)14(9)18(11)27/h2-5,20-21,25-26,29-32H,1H3,(H,33,34)/t20-,21-/m0/s1
InChIKey
ROFMCMXCPNFONV-SFTDATJTSA-N
Compound name
(5S,6S)-1,5,6,9,11,14-hexahydroxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

464.07434 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.08162 202.2
[M+Na]+ 487.06356 211.0
[M-H]- 463.06706 201.8
[M+NH4]+ 482.10816 210.1
[M+K]+ 503.03750 208.4
[M+H-H2O]+ 447.07160 195.1
[M+HCOO]- 509.07254 206.4
[M+CH3COO]- 523.08819 235.0
[M+Na-2H]- 485.04901 201.8
[M]+ 464.07379 204.3
[M]- 464.07489 204.3
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

No patent data available for this compound.