CID 162999931

3-(4-hydroxyphenyl)-1-[4-methoxy-2-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one

Structural Information

Molecular Formula
C22H26O9
SMILES
COC1=CC(=C(C=C1)C(=O)CCC2=CC=C(C=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C22H26O9/c1-29-14-7-8-15(16(25)9-4-12-2-5-13(24)6-3-12)17(10-14)30-22-21(28)20(27)19(26)18(11-23)31-22/h2-3,5-8,10,18-24,26-28H,4,9,11H2,1H3/t18-,19-,20+,21-,22-/m1/s1
InChIKey
ZZYCSCHEPKHDHN-QMCAAQAGSA-N
Compound name
3-(4-hydroxyphenyl)-1-[4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

434.15768 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.16496 199.9
[M+Na]+ 457.14690 203.6
[M-H]- 433.15040 203.7
[M+NH4]+ 452.19150 204.3
[M+K]+ 473.12084 202.2
[M+H-H2O]+ 417.15494 190.8
[M+HCOO]- 479.15588 210.6
[M+CH3COO]- 493.17153 221.5
[M+Na-2H]- 455.13235 196.7
[M]+ 434.15713 201.0
[M]- 434.15823 201.0
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

patents stripe