CID 442439

Neohesperidin

Structural Information

Molecular Formula
C28H34O15
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(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O
InChI
InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
InChIKey
ARGKVCXINMKCAZ-UZRWAPQLSA-N
Compound name
(2S)-7-[(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-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

175
References

31997
Patents

610.18976 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.19704 239.0
[M+Na]+ 633.17898 241.7
[M-H]- 609.18248 233.5
[M+NH4]+ 628.22358 239.7
[M+K]+ 649.15292 238.1
[M+H-H2O]+ 593.18702 231.6
[M+HCOO]- 655.18796 241.6
[M+CH3COO]- 669.20361 245.6
[M+Na-2H]- 631.16443 262.3
[M]+ 610.18921 245.7
[M]- 610.19031 245.7
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