CID 154700118

Ns00117827

Structural Information

Molecular Formula
C24H26O10
SMILES
C1[C@@H]([C@H](C(=O)O1)CC2=CC(=CC=C2)O)CC3=CC(=CC=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI
InChI=1S/C24H26O10/c25-15-5-1-3-13(8-15)10-17-14(11-32-23(17)31)7-12-4-2-6-16(9-12)33-24-20(28)18(26)19(27)21(34-24)22(29)30/h1-6,8-9,14,17-21,24-28H,7,10-11H2,(H,29,30)/t14-,17+,18-,19-,20+,21-,24+/m0/s1
InChIKey
YPASCVZALRQWQG-XARNJOGHSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-[[(3R,4R)-4-[(3-hydroxyphenyl)methyl]-5-oxooxolan-3-yl]methyl]phenoxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

474.1526 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.159876 207.4
[M+Na]+ 497.141818 210.1
[M-H]- 473.145324 215.1
[M+NH4]+ 492.186423 210.2
[M+K]+ 513.115758 209.7
[M+H-H2O]+ 457.149860 199.3
[M+HCOO]- 519.150801 215.9
[M+CH3COO]- 533.166451 228.6
[M+Na-2H]- 495.127266 201.9
[M]+ 474.15205142 206.7
[M]- 474.15314858 206.7
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.