CID 23724747

Naringin chalcone

Structural Information

Molecular Formula
C27H32O14
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)O)C(=O)/C=C/C4=CC=C(C=C4)O)O)CO)O)O)O)O)O
InChI
InChI=1S/C27H32O14/c1-11-20(33)22(35)24(37)26(38-11)41-25-23(36)21(34)18(10-28)40-27(25)39-14-8-16(31)19(17(32)9-14)15(30)7-4-12-2-5-13(29)6-3-12/h2-9,11,18,20-29,31-37H,10H2,1H3/b7-4+/t11-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
InChIKey
IXVXIWLKOMVSFY-GOZPEMRWSA-N
Compound name
(E)-1-[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]oxy-2,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

88
Patents

580.1792 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.186476 230.4
[M+Na]+ 603.168418 234.0
[M-H]- 579.171924 226.3
[M+NH4]+ 598.213023 231.4
[M+K]+ 619.142358 228.8
[M+H-H2O]+ 563.176460 219.4
[M+HCOO]- 625.177401 233.5
[M+CH3COO]- 639.193051 249.4
[M+Na-2H]- 601.153866 253.7
[M]+ 580.17865142 238.5
[M]- 580.17974858 238.5
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