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 221.1
[M+Na]+ 541.11052 227.7
[M-H]- 517.11402 226.5
[M+NH4]+ 536.15512 222.7
[M+K]+ 557.08446 224.2
[M+H-H2O]+ 501.11856 212.8
[M+HCOO]- 563.11950 228.6
[M+CH3COO]- 577.13515 235.3
[M+Na-2H]- 539.09597 216.0
[M]+ 518.12075 221.5
[M]- 518.12185 221.5
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.