CID 157009769

Apigeninidin 5-(5''-caffeylarabinoside)

Structural Information

Molecular Formula
C29H25O11
SMILES
C1=CC(=CC=C1C2=[O+]C3=C(C=C2)C(=CC(=C3)O)O[C@H]4[C@@H]([C@H]([C@@H](O4)COC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)O)O
InChI
InChI=1S/C29H24O11/c30-17-5-3-16(4-6-17)22-9-7-19-23(38-22)12-18(31)13-24(19)39-29-28(36)27(35)25(40-29)14-37-26(34)10-2-15-1-8-20(32)21(33)11-15/h1-13,25,27-29,35-36H,14H2,(H3-,30,31,32,33,34)/p+1/t25-,27-,28+,29+/m0/s1
InChIKey
BBZCRSFPHPHYKT-ANHREMPLSA-O
Compound name
[(2S,3R,4R,5S)-3,4-dihydroxy-5-[7-hydroxy-2-(4-hydroxyphenyl)chromenylium-5-yl]oxyoxolan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

549.1397 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.14698 228.9
[M+Na]+ 572.12892 242.3
[M+NH4]+ 567.17352 231.9
[M+K]+ 588.10286 241.8
[M-H]- 548.13242 236.2
[M+Na-2H]- 570.11437 231.4
[M]+ 549.13915 232.9
[M]- 549.14025 232.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.