CID 5317025

Linarin

Structural Information

Molecular Formula
C28H32O14
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(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)O)O)O)O)O)O
InChI
InChI=1S/C28H32O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-9,11,19,21-29,31-36H,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
InChIKey
YFVGIJBUXMQFOF-PJOVQGMDSA-N
Compound name
5-hydroxy-2-(4-methoxyphenyl)-7-[(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]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

106
References

1375
Patents

592.1792 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.18648 238.0
[M+Na]+ 615.16842 242.0
[M-H]- 591.17192 233.6
[M+NH4]+ 610.21302 239.4
[M+K]+ 631.14236 237.1
[M+H-H2O]+ 575.17646 229.9
[M+HCOO]- 637.17740 241.3
[M+CH3COO]- 651.19305 255.8
[M+Na-2H]- 613.15387 260.6
[M]+ 592.17865 248.0
[M]- 592.17975 248.0
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