CID 15755767

[(2r,3s,4s,5r,6s)-6-[2,3-dihydroxy-4-[(e)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (e)-3-(4-hydroxyphenyl)prop-2-enoate

Structural Information

Molecular Formula
C31H30O13
SMILES
COC1=C(C=C(C=C1)/C=C/C(=O)C2=C(C(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC=C(C=C4)O)O)O)O)O)O)O
InChI
InChI=1S/C31H30O13/c1-41-22-11-5-17(14-21(22)34)4-10-20(33)19-9-12-23(27(37)26(19)36)43-31-30(40)29(39)28(38)24(44-31)15-42-25(35)13-6-16-2-7-18(32)8-3-16/h2-14,24,28-32,34,36-40H,15H2,1H3/b10-4+,13-6+/t24-,28-,29+,30-,31-/m1/s1
InChIKey
JSFGLFKAAYSKDD-FCXJTQLZSA-N
Compound name
[(2R,3S,4S,5R,6S)-6-[2,3-dihydroxy-4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

610.16864 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.17592 238.8
[M+Na]+ 633.15786 239.5
[M-H]- 609.16136 242.9
[M+NH4]+ 628.20246 233.7
[M+K]+ 649.13180 239.8
[M+H-H2O]+ 593.16590 227.1
[M+HCOO]- 655.16684 244.1
[M+CH3COO]- 669.18249 253.7
[M+Na-2H]- 631.14331 257.3
[M]+ 610.16809 240.6
[M]- 610.16919 240.6
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

No patent data available for this compound.