CID 3066828

111364-61-5

Structural Information

Molecular Formula
C24H24O13
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=O)C3=C(C2=O)C(=CC=C3)O)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C24H24O13/c1-10(25)32-9-18-21(33-11(2)26)22(34-12(3)27)23(35-13(4)28)24(37-18)36-17-8-16(30)14-6-5-7-15(29)19(14)20(17)31/h5-8,18,21-24,29H,9H2,1-4H3/t18-,21-,22+,23-,24-/m1/s1
InChIKey
CSKWWVYJAXDCIP-REXJZNOJSA-N
Compound name
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(8-hydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

520.1217 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.12898 208.0
[M+Na]+ 543.11092 215.0
[M+NH4]+ 538.15552 207.7
[M+K]+ 559.08486 216.1
[M-H]- 519.11442 206.6
[M+Na-2H]- 541.09637 205.4
[M]+ 520.12115 207.7
[M]- 520.12225 207.7
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

patents stripe