CID 162979181

(2s,3r,4s,5s,6r)-2-[[(2s,4r)-4-hydroxy-6-(hydroxymethyl)-8-methyl-2-phenyl-5-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2h-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Structural Information

Molecular Formula
C29H38O15
SMILES
CC1=C2C(=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@@H](C[C@H](O2)C5=CC=CC=C5)O
InChI
InChI=1S/C29H38O15/c1-11-25(43-28-23(38)21(36)19(34)16(9-31)41-28)13(8-30)27(44-29-24(39)22(37)20(35)17(10-32)42-29)18-14(33)7-15(40-26(11)18)12-5-3-2-4-6-12/h2-6,14-17,19-24,28-39H,7-10H2,1H3/t14-,15+,16-,17-,19-,20-,21+,22+,23-,24-,28+,29+/m1/s1
InChIKey
ADJGLONWRMEELF-NEEZJNSISA-N
Compound name
(2S,3R,4S,5S,6R)-2-[[(2S,4R)-4-hydroxy-6-(hydroxymethyl)-8-methyl-2-phenyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

626.22107 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.22835 239.6
[M+Na]+ 649.21029 242.4
[M-H]- 625.21379 233.7
[M+NH4]+ 644.25489 240.3
[M+K]+ 665.18423 239.9
[M+H-H2O]+ 609.21833 232.3
[M+HCOO]- 671.21927 242.1
[M+CH3COO]- 685.23492 246.1
[M+Na-2H]- 647.19574 263.5
[M]+ 626.22052 246.3
[M]- 626.22162 246.3
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.