CID 145999337

[(1as,1bs,2s,5ar,6s,6as)-1a-(hydroxymethyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2,5a,6,6a-tetrahydro-1bh-oxireno[[?]:[?]]cyclopenta[[?]]pyran-6-yl] (e)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Structural Information

Molecular Formula
C24H28O13
SMILES
C1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@]2(O3)CO)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)OC5C(C(C(C(O5)CO)O)O)O
InChI
InChI=1S/C24H28O13/c25-8-14-17(30)18(31)19(32)23(34-14)36-22-16-11(5-6-33-22)20(21-24(16,9-26)37-21)35-15(29)4-2-10-1-3-12(27)13(28)7-10/h1-7,11,14,16-23,25-28,30-32H,8-9H2/b4-2+/t11-,14?,16-,17?,18?,19?,20+,21+,22+,23?,24-/m1/s1
InChIKey
MZQXNUBTVLKMLP-FOBKLICZSA-N
Compound name
[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.153 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.16028 204.3
[M+Na]+ 547.14222 209.2
[M-H]- 523.14572 209.0
[M+NH4]+ 542.18682 203.0
[M+K]+ 563.11616 209.6
[M+H-H2O]+ 507.15026 200.4
[M+HCOO]- 569.15120 205.0
[M+CH3COO]- 583.16685 237.2
[M+Na-2H]- 545.12767 224.4
[M]+ 524.15245 209.1
[M]- 524.15355 209.1
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.