CID 484590

Ys10

Structural Information

Molecular Formula
C37H34O11
SMILES
CC(=CCC(CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC4=C(C=C3O)O[C@H]([C@@H]4C5=CC(=CC(=C5)O)O)C6=CC=C(C=C6)O)C(=O)O)C
InChI
InChI=1S/C37H34O11/c1-17(2)3-4-19(37(45)46)11-25-27(41)14-29(43)34-30(44)16-31(48-36(25)34)24-13-26-32(15-28(24)42)47-35(18-5-7-21(38)8-6-18)33(26)20-9-22(39)12-23(40)10-20/h3,5-10,12-15,19,31,33,35,38-43H,4,11,16H2,1-2H3,(H,45,46)/t19?,31-,33+,35-/m0/s1
InChIKey
BOYRMIOOGNRYPT-RDBYNSNKSA-N
Compound name
2-[[(2S)-2-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-8-yl]methyl]-5-methylhex-4-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

58
Patents

654.2101 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.21738 248.7
[M+Na]+ 677.19932 256.0
[M-H]- 653.20282 250.2
[M+NH4]+ 672.24392 252.9
[M+K]+ 693.17326 251.4
[M+H-H2O]+ 637.20736 236.0
[M+HCOO]- 699.20830 254.4
[M+CH3COO]- 713.22395 257.9
[M+Na-2H]- 675.18477 269.3
[M]+ 654.20955 272.7
[M]- 654.21065 272.7
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

patents stripe