CID 6436550

Hesperidin methylchalcone

Structural Information

Molecular Formula
C29H36O15
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C(C(=C3)OC)C(=O)/C=C/C4=CC(=C(C=C4)OC)O)O)O)O)O)O)O)O
InChI
InChI=1S/C29H36O15/c1-12-22(33)24(35)26(37)28(42-12)41-11-20-23(34)25(36)27(38)29(44-20)43-14-9-17(32)21(19(10-14)40-3)15(30)6-4-13-5-7-18(39-2)16(31)8-13/h4-10,12,20,22-29,31-38H,11H2,1-3H3/b6-4+/t12-,20+,22-,23+,24+,25-,26+,27+,28+,29+/m0/s1
InChIKey
FDHNLHLOJLLXDH-JIYHLSBYSA-N
Compound name
(E)-3-(3-hydroxy-4-methoxyphenyl)-1-[2-hydroxy-6-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

37
References

1139
Patents

624.20544 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.21272 239.7
[M+Na]+ 647.19466 243.3
[M-H]- 623.19816 236.0
[M+NH4]+ 642.23926 240.8
[M+K]+ 663.16860 236.8
[M+H-H2O]+ 607.20270 229.1
[M+HCOO]- 669.20364 242.7
[M+CH3COO]- 683.21929 260.4
[M+Na-2H]- 645.18011 263.2
[M]+ 624.20489 247.7
[M]- 624.20599 247.7
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