CID 90659261

Cyanidin 3-o-glucoside-7-o-(6-o-(4-o-(6-o-(p-hydroxybenzoyl)-glucosyl)-oxybenzoyl)-glucoside)

Structural Information

Molecular Formula
C47H48O25
SMILES
C1=CC(=CC=C1C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=C(C=C3)C(=O)OC[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)OC5=CC(=O)C6=CC(=C(OC6=C5)C7=CC(=C(C=C7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C47H48O25/c48-15-30-33(53)36(56)41(61)47(70-30)69-29-14-24-26(51)12-23(13-28(24)68-42(29)20-5-10-25(50)27(52)11-20)67-46-40(60)38(58)35(55)32(72-46)17-65-44(63)19-3-8-22(9-4-19)66-45-39(59)37(57)34(54)31(71-45)16-64-43(62)18-1-6-21(49)7-2-18/h1-14,30-41,45-50,52-61H,15-17H2/t30-,31-,32-,33-,34-,35-,36+,37+,38+,39-,40-,41-,45-,46-,47-/m1/s1
InChIKey
IOSCBYPSMOLZOG-BDNNUWMGSA-N
Compound name
[(2R,3S,4S,5R,6S)-6-[4-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxycarbonyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

1012.2485 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1013.2558 305.1
[M+Na]+ 1035.2377 307.2
[M+NH4]+ 1030.2823 307.3
[M+K]+ 1051.2117 312.6
[M-H]- 1011.2412 302.9
[M+Na-2H]- 1033.2232 331.1
[M]+ 1012.2480 306.3
[M]- 1012.2490 306.3
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.