CID 5280746

Apiin

Structural Information

Molecular Formula
C26H28O14
SMILES
C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)(CO)O
InChI
InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2/t18-,20-,21+,22-,23+,24-,25+,26-/m1/s1
InChIKey
NTDLXWMIWOECHG-YRCFQSNFSA-N
Compound name
7-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

31
References

1501
Patents

564.1479 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.15518 228.5
[M+Na]+ 587.13712 232.9
[M-H]- 563.14062 225.4
[M+NH4]+ 582.18172 230.3
[M+K]+ 603.11106 232.0
[M+H-H2O]+ 547.14516 219.6
[M+HCOO]- 609.14610 232.3
[M+CH3COO]- 623.16175 236.5
[M+Na-2H]- 585.12257 247.0
[M]+ 564.14735 236.7
[M]- 564.14845 236.7
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