CID 92101

Ruberythric acid

Structural Information

Molecular Formula
C25H26O13
SMILES
C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C4=C(C=C3)C(=O)C5=CC=CC=C5C4=O)O)O)O)O)O)O)O
InChI
InChI=1S/C25H26O13/c26-12-7-35-24(22(33)18(12)29)36-8-14-20(31)21(32)23(34)25(38-14)37-13-6-5-11-15(19(13)30)17(28)10-4-2-1-3-9(10)16(11)27/h1-6,12,14,18,20-26,29-34H,7-8H2/t12-,14-,18+,20-,21+,22-,23-,24+,25-/m1/s1
InChIKey
GCGGSVAWTYHZBI-CVQRFVFPSA-N
Compound name
1-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

12
References

238
Patents

534.1373 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.14458 219.0
[M+Na]+ 557.12652 221.9
[M-H]- 533.13002 222.4
[M+NH4]+ 552.17112 218.3
[M+K]+ 573.10046 223.8
[M+H-H2O]+ 517.13456 209.2
[M+HCOO]- 579.13550 219.0
[M+CH3COO]- 593.15115 244.0
[M+Na-2H]- 555.11197 244.4
[M]+ 534.13675 230.1
[M]- 534.13785 230.1
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