CID 30839

Rhodosporin

Structural Information

Molecular Formula
C16H16O8
SMILES
C[C@@]1(CC2=C([C@H]([C@H]1O)O)C(=C3C(=O)C=C(C(=O)C3=C2O)OC)O)O
InChI
InChI=1S/C16H16O8/c1-16(23)4-5-8(14(21)15(16)22)13(20)9-6(17)3-7(24-2)12(19)10(9)11(5)18/h3,14-15,18,20-23H,4H2,1-2H3/t14-,15-,16+/m1/s1
InChIKey
ZQNOLGRKZRDRQO-OAGGEKHMSA-N
Compound name
(5R,6R,7S)-5,6,7,9,10-pentahydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

0
Patents

336.0845 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.09178 170.0
[M+Na]+ 359.07372 180.1
[M-H]- 335.07722 170.0
[M+NH4]+ 354.11832 185.3
[M+K]+ 375.04766 177.0
[M+H-H2O]+ 319.08176 165.5
[M+HCOO]- 381.08270 181.0
[M+CH3COO]- 395.09835 205.5
[M+Na-2H]- 357.05917 172.2
[M]+ 336.08395 171.3
[M]- 336.08505 171.3
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

patents stripe