CID 23986034

Dtxsid701346771

Structural Information

Molecular Formula
C25H30O13
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H]4[C@@H](C=CO3)[C@@H]([C@H]5[C@@]4(O5)CO)O)O)O)O)O
InChI
InChI=1S/C25H30O13/c1-33-14-8-11(2-4-13(14)27)3-5-16(28)35-9-15-19(30)20(31)21(32)24(36-15)37-23-17-12(6-7-34-23)18(29)22-25(17,10-26)38-22/h2-8,12,15,17-24,26-27,29-32H,9-10H2,1H3/b5-3+/t12-,15-,17-,18+,19-,20+,21-,22+,23+,24+,25-/m1/s1
InChIKey
DPHFMUYFANVRJL-JCUBBWBISA-N
Compound name
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1S,2S,4S,5S,6R,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]oxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

538.16864 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.17592 209.0
[M+Na]+ 561.15786 213.8
[M-H]- 537.16136 214.7
[M+NH4]+ 556.20246 207.7
[M+K]+ 577.13180 214.7
[M+H-H2O]+ 521.16590 204.7
[M+HCOO]- 583.16684 210.7
[M+CH3COO]- 597.18249 241.2
[M+Na-2H]- 559.14331 228.2
[M]+ 538.16809 217.8
[M]- 538.16919 217.8
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

No patent data available for this compound.