CID 101423795

Schembl25195327

Structural Information

Molecular Formula
C27H32O14
SMILES
C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C27H32O14/c28-10-18-20(32)22(34)24(36)26(40-18)38-13-4-1-12(2-5-13)3-8-16(30)15-7-6-14(9-17(15)31)39-27-25(37)23(35)21(33)19(11-29)41-27/h1-9,18-29,31-37H,10-11H2/b8-3+/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1
InChIKey
JELPWVHINQKKQW-QGNLIWKUSA-N
Compound name
(E)-1-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

580.1792 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.18648 230.5
[M+Na]+ 603.16842 233.7
[M-H]- 579.17192 226.0
[M+NH4]+ 598.21302 231.3
[M+K]+ 619.14236 229.0
[M+H-H2O]+ 563.17646 219.0
[M+HCOO]- 625.17740 233.4
[M+CH3COO]- 639.19305 247.6
[M+Na-2H]- 601.15387 253.2
[M]+ 580.17865 238.0
[M]- 580.17975 238.0
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

patents stripe