CID 177827433

Rhamnoisoliquiritin

Structural Information

Molecular Formula
C27H32O13
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC=C(C=C3)/C=C/C(=O)C4=C(C=C(C=C4)O)O)CO)O)O)O)O)O
InChI
InChI=1S/C27H32O13/c1-12-20(32)22(34)24(36)26(37-12)40-25-23(35)21(33)19(11-28)39-27(25)38-15-6-2-13(3-7-15)4-9-17(30)16-8-5-14(29)10-18(16)31/h2-10,12,19-29,31-36H,11H2,1H3/b9-4+/t12-,19+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
InChIKey
MTFDQDUGEXYFJQ-QVBWJUSMSA-N
Compound name
(E)-3-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyphenyl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

564.18427 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.191546 230.7
[M+Na]+ 587.173488 233.6
[M-H]- 563.176994 225.7
[M+NH4]+ 582.218093 231.0
[M+K]+ 603.147428 232.5
[M+H-H2O]+ 547.181530 220.1
[M+HCOO]- 609.182471 233.0
[M+CH3COO]- 623.198121 246.2
[M+Na-2H]- 585.158936 252.8
[M]+ 564.18372142 238.4
[M]- 564.18481858 238.4
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

No patent data available for this compound.