CID 21577887

Schembl19463533

Structural Information

Molecular Formula
C26H30O11
SMILES
C/C(=C\CC1=C(C=C(C2=C1O[C@@H](CC2=O)C3=CC=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)/CO
InChI
InChI=1S/C26H30O11/c1-12(10-27)2-7-15-19(36-26-24(34)23(33)22(32)20(11-28)37-26)9-17(31)21-16(30)8-18(35-25(15)21)13-3-5-14(29)6-4-13/h2-6,9,18,20,22-24,26-29,31-34H,7-8,10-11H2,1H3/b12-2+/t18-,20+,22+,23-,24+,26+/m0/s1
InChIKey
WGRQQDUXRSBBSB-CCVADGPVSA-N
Compound name
(2S)-5-hydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

518.17883 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.18611 222.2
[M+Na]+ 541.16805 224.6
[M-H]- 517.17155 224.7
[M+NH4]+ 536.21265 221.5
[M+K]+ 557.14199 224.3
[M+H-H2O]+ 501.17609 212.9
[M+HCOO]- 563.17703 224.4
[M+CH3COO]- 577.19268 238.8
[M+Na-2H]- 539.15350 216.9
[M]+ 518.17828 221.6
[M]- 518.17938 221.6
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

patents stripe