CID 11629212

Rossicaside b

Structural Information

Molecular Formula
C36H46O19
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OC/C=C/C4=CC=C(C=C4)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
InChI
InChI=1S/C36H46O19/c1-16-31(54-36-28(46)26(44)25(43)22(14-37)51-36)27(45)29(47)35(50-16)55-33-30(48)34(49-12-2-3-17-4-8-19(39)9-5-17)52-23(15-38)32(33)53-24(42)11-7-18-6-10-20(40)21(41)13-18/h2-11,13,16,22-23,25-41,43-48H,12,14-15H2,1H3/b3-2+,11-7+/t16-,22+,23+,25+,26-,27-,28+,29+,30+,31-,32+,33+,34+,35-,36-/m0/s1
InChIKey
KKCGJZXNCXWIHC-DSLUARRUSA-N
Compound name
[(2R,3R,4R,5R,6R)-4-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoxy]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

782.2633 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 783.27058 264.5
[M+Na]+ 805.25252 266.3
[M-H]- 781.25602 260.7
[M+NH4]+ 800.29712 265.1
[M+K]+ 821.22646 262.3
[M+H-H2O]+ 765.26056 256.2
[M+HCOO]- 827.26150 266.4
[M+CH3COO]- 841.27715 269.8
[M+Na-2H]- 803.23797 289.6
[M]+ 782.26275 270.6
[M]- 782.26385 270.6
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.