CID 162873351

[(2s,3s,4r,5r)-3,4-diacetyloxy-5-[[(2r,3s,4s,5r,6s)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]oxolan-2-yl]methyl acetate

Structural Information

Molecular Formula
C32H34O18
SMILES
CC(=O)OC[C@H]1[C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)OC(=O)C)OC(=O)C
InChI
InChI=1S/C32H34O18/c1-12(33)43-11-21-28(45-13(2)34)30(46-14(3)35)32(49-21)44-10-20-23(39)25(41)26(42)31(48-20)50-29-24(40)22-18(38)8-17(37)9-19(22)47-27(29)15-4-6-16(36)7-5-15/h4-9,20-21,23,25-26,28,30-32,36-39,41-42H,10-11H2,1-3H3/t20-,21+,23-,25+,26-,28+,30-,31+,32-/m1/s1
InChIKey
GNUSJIOAQXUIRK-PORTXAGJSA-N
Compound name
[(2S,3S,4R,5R)-3,4-diacetyloxy-5-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]oxolan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

706.1745 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.18178 256.1
[M+Na]+ 729.16372 258.8
[M-H]- 705.16722 256.4
[M+NH4]+ 724.20832 258.2
[M+K]+ 745.13766 255.8
[M+H-H2O]+ 689.17176 247.2
[M+HCOO]- 751.17270 259.7
[M+CH3COO]- 765.18835 263.2
[M+Na-2H]- 727.14917 276.3
[M]+ 706.17395 268.9
[M]- 706.17505 268.9
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

No patent data available for this compound.