CID 131750824

Cyanidin 3-o-(2""-xylosyl-6""-(6""'-feruloyl-glucosyl)-galactoside)

Structural Information

Molecular Formula
C42H47O23
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC[C@@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)OC4=CC5=C(C=C(C=C5[O+]=C4C6=CC(=C(C=C6)O)O)O)O)OCC7[C@@H]([C@H]([C@@H](O7)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C42H46O23/c1-57-25-8-16(2-5-21(25)45)3-7-30(48)58-13-28-31(49)34(52)37(55)41(64-28)60-15-29-32(50)35(53)39(59-14-27-33(51)36(54)40(56)62-27)42(65-29)63-26-12-19-22(46)10-18(43)11-24(19)61-38(26)17-4-6-20(44)23(47)9-17/h2-12,27-29,31-37,39-42,49-56H,13-15H2,1H3,(H4-,43,44,45,46,47,48)/p+1/t27?,28-,29-,31-,32+,33+,34+,35+,36-,37-,39-,40-,41-,42-/m1/s1
InChIKey
LTQBSQHGAPPKMB-RCSPAENHSA-O
Compound name
[(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4-dihydroxy-5-[[(3R,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methoxy]oxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

919.2508 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 920.25808 284.9
[M+Na]+ 942.24002 291.4
[M-H]- 918.24352 285.1
[M+NH4]+ 937.28462 289.2
[M+K]+ 958.21396 289.9
[M+H-H2O]+ 902.24806 281.7
[M+HCOO]- 964.24900 289.8
[M+CH3COO]- 978.26465 292.5
[M+Na-2H]- 940.22547 310.6
[M]+ 919.25025 309.6
[M]- 919.25135 309.6
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

patents stripe