CID 24853972

Scirpusin c

Structural Information

Molecular Formula
C28H22O10
SMILES
C1=C(C=C(C=C1O)O)/C=C/C2=CC(=C(C3=C2[C@@H]([C@H](O3)C4=CC(=C(C(=C4)O)O)O)C5=CC(=CC(=C5)O)O)O)O
InChI
InChI=1S/C28H22O10/c29-16-3-12(4-17(30)10-16)1-2-13-7-22(35)26(37)28-23(13)24(14-5-18(31)11-19(32)6-14)27(38-28)15-8-20(33)25(36)21(34)9-15/h1-11,24,27,29-37H/b2-1+/t24-,27+/m0/s1
InChIKey
MXKNWJGLXBWKHE-MEYGYVAISA-N
Compound name
5-[(2S,3S)-3-(3,5-dihydroxyphenyl)-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-6,7-dihydroxy-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2,3-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

518.1213 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.12858 226.4
[M+Na]+ 541.11052 238.9
[M+NH4]+ 536.15512 228.6
[M+K]+ 557.08446 237.6
[M-H]- 517.11402 230.7
[M+Na-2H]- 539.09597 227.7
[M]+ 518.12075 229.1
[M]- 518.12185 229.1
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

No patent data available for this compound.