CID 157010001

Cyanidin 3-o-(6-o-cis-p-coumaroyl-2-o-beta-d-xylopyranosyl)-beta-d-glucopyranoside 5-o-beta-d-glucopyranoside

Structural Information

Molecular Formula
C41H45O22
SMILES
C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC(=C(C=C6)O)O)O[C@H]7[C@@H]([C@H]([C@H](O7)CO)O)O)O)O)O
InChI
InChI=1S/C41H44O22/c42-13-26-30(49)33(52)36(55)39(60-26)58-24-11-19(45)10-23-20(24)12-25(37(57-23)17-4-7-21(46)22(47)9-17)59-41-38(63-40-35(54)31(50)27(14-43)61-40)34(53)32(51)28(62-41)15-56-29(48)8-3-16-1-5-18(44)6-2-16/h1-12,26-28,30-36,38-43,49-55H,13-15H2,(H3-,44,45,46,47,48)/p+1/t26-,27-,28-,30-,31+,32-,33+,34+,35-,36-,38-,39-,40+,41-/m1/s1
InChIKey
WBNFGIPSBMHEGF-OLWQACOESA-O
Compound name
[(2R,3S,4S,5R,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

889.24023 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 890.24751 277.9
[M+Na]+ 912.22945 280.0
[M+NH4]+ 907.27405 279.6
[M+K]+ 928.20339 285.7
[M-H]- 888.23295 274.3
[M+Na-2H]- 910.21490 298.7
[M]+ 889.23968 278.3
[M]- 889.24078 278.3
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.