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 280.0
[M+Na]+ 912.22945 286.3
[M-H]- 888.23295 279.7
[M+NH4]+ 907.27405 284.1
[M+K]+ 928.20339 285.5
[M+H-H2O]+ 872.23749 276.1
[M+HCOO]- 934.23843 284.8
[M+CH3COO]- 948.25408 287.6
[M+Na-2H]- 910.21490 305.3
[M]+ 889.23968 304.9
[M]- 889.24078 304.9
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.