CID 101663391

[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-8-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl] (e)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Structural Information

Molecular Formula
C30H26O14
SMILES
C1=CC(=C(C=C1/C=C/C(=O)OC2=C(C3=C(C(=C2)O)C(=O)C=C(O3)C4=CC(=C(C=C4)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O
InChI
InChI=1S/C30H26O14/c31-11-22-26(39)27(40)28(41)30(44-22)25-21(42-23(38)6-2-12-1-4-14(32)16(34)7-12)10-19(37)24-18(36)9-20(43-29(24)25)13-3-5-15(33)17(35)8-13/h1-10,22,26-28,30-35,37,39-41H,11H2/b6-2+/t22-,26-,27+,28-,30+/m1/s1
InChIKey
JMVHKICEUAILDQ-AIQFJVKGSA-N
Compound name
[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

610.13226 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.13954 234.7
[M+Na]+ 633.12148 240.8
[M-H]- 609.12498 232.9
[M+NH4]+ 628.16608 237.4
[M+K]+ 649.09542 233.8
[M+H-H2O]+ 593.12952 223.8
[M+HCOO]- 655.13046 239.3
[M+CH3COO]- 669.14611 243.3
[M+Na-2H]- 631.10693 257.2
[M]+ 610.13171 250.8
[M]- 610.13281 250.8
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.