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
1
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]+ 475.15988 207.4
[M+Na]+ 497.14182 210.1
[M-H]- 473.14532 215.1
[M+NH4]+ 492.18642 210.2
[M+K]+ 513.11576 209.7
[M+H-H2O]+ 457.14986 199.3
[M+HCOO]- 519.15080 215.9
[M+CH3COO]- 533.16645 228.6
[M+Na-2H]- 495.12727 201.9
[M]+ 474.15205 206.7
[M]- 474.15315 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.