CID 14187153

39049-19-9

Structural Information

Molecular Formula
C37H46O19
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)O
InChI
InChI=1S/C37H46O19/c1-13(2)4-9-17-20(52-36-30(49)27(46)25(44)21(11-38)53-36)10-18(40)22-26(45)33(31(54-32(17)22)15-5-7-16(39)8-6-15)55-37-34(28(47)23(42)14(3)51-37)56-35-29(48)24(43)19(41)12-50-35/h4-8,10,14,19,21,23-25,27-30,34-44,46-49H,9,11-12H2,1-3H3/t14-,19+,21+,23-,24-,25+,27-,28+,29+,30+,34+,35-,36+,37-/m0/s1
InChIKey
XDBZJWHRPCMWOO-OTLRVVQISA-N
Compound name
3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

794.2633 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 795.27058 268.9
[M+Na]+ 817.25252 272.0
[M-H]- 793.25602 266.1
[M+NH4]+ 812.29712 270.6
[M+K]+ 833.22646 268.2
[M+H-H2O]+ 777.26056 264.6
[M+HCOO]- 839.26150 271.8
[M+CH3COO]- 853.27715 275.1
[M+Na-2H]- 815.23797 295.7
[M]+ 794.26275 280.6
[M]- 794.26385 280.6
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.