CID 14162295

[(2r,3s,4r,5r,6s)-3-acetyloxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl (e)-3-(4-hydroxyphenyl)prop-2-enoate

Structural Information

Molecular Formula
C32H28O14
SMILES
CC(=O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)COC(=O)/C=C/C5=CC=C(C=C5)O
InChI
InChI=1S/C32H28O14/c1-15(33)43-30-23(14-42-24(38)11-4-16-2-7-18(34)8-3-16)45-32(28(41)27(30)40)46-31-26(39)25-21(37)12-20(36)13-22(25)44-29(31)17-5-9-19(35)10-6-17/h2-13,23,27-28,30,32,34-37,40-41H,14H2,1H3/b11-4+/t23-,27-,28-,30-,32+/m1/s1
InChIKey
JAEYMNWXBQIRKF-SVOQXCIWSA-N
Compound name
[(2R,3S,4R,5R,6S)-3-acetyloxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

636.1479 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.15518 243.2
[M+Na]+ 659.13712 248.6
[M-H]- 635.14062 242.3
[M+NH4]+ 654.18172 245.7
[M+K]+ 675.11106 240.0
[M+H-H2O]+ 619.14516 230.9
[M+HCOO]- 681.14610 247.5
[M+CH3COO]- 695.16175 261.9
[M+Na-2H]- 657.12257 264.9
[M]+ 636.14735 260.8
[M]- 636.14845 260.8
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.