CID 5492485

Linariifolioside

Structural Information

Molecular Formula
C29H32O17
SMILES
CC(=O)OC[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(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)O)O
InChI
InChI=1S/C29H32O17/c1-10(31)41-9-20-23(37)24(38)26(40)28(45-20)46-27-25(39)22(36)19(8-30)44-29(27)42-12-5-15(34)21-16(35)7-17(43-18(21)6-12)11-2-3-13(32)14(33)4-11/h2-7,19-20,22-30,32-34,36-40H,8-9H2,1H3/t19-,20-,22-,23-,24+,25+,26-,27-,28+,29-/m1/s1
InChIKey
SDLRUUXTNVUGJL-DVFSQAIQSA-N
Compound name
[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

652.16394 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.17122 244.1
[M+Na]+ 675.15316 247.2
[M-H]- 651.15666 240.7
[M+NH4]+ 670.19776 245.5
[M+K]+ 691.12710 242.8
[M+H-H2O]+ 635.16120 236.6
[M+HCOO]- 697.16214 247.2
[M+CH3COO]- 711.17779 251.1
[M+Na-2H]- 673.13861 267.4
[M]+ 652.16339 254.2
[M]- 652.16449 254.2
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