CID 10028772

99043-04-6

Structural Information

Molecular Formula
C23H28O12
SMILES
CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O
InChI
InChI=1S/C23H28O12/c1-9(4-6-11-15(25)14-12(8-33-22(14)31)10(2)19(11)32-3)5-7-13(24)34-23-18(28)16(26)17(27)20(35-23)21(29)30/h4,16-18,20,23,25-28H,5-8H2,1-3H3,(H,29,30)/b9-4+/t16-,17-,18+,20-,23+/m0/s1
InChIKey
QBMSTEZXAMABFF-UEARNRKISA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

33
Patents

496.15808 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.16536 210.9
[M+Na]+ 519.14730 215.4
[M+NH4]+ 514.19190 210.2
[M+K]+ 535.12124 219.3
[M-H]- 495.15080 209.1
[M+Na-2H]- 517.13275 204.1
[M]+ 496.15753 210.1
[M]- 496.15863 210.1
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