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 301.8
[M+Na]+ 1035.2377 307.0
[M-H]- 1011.2412 303.7
[M+NH4]+ 1030.2823 305.2
[M+K]+ 1051.2117 300.7
[M+H-H2O]+ 995.24576 296.2
[M+HCOO]- 1057.2467 305.5
[M+CH3COO]- 1071.2624 307.7
[M+Na-2H]- 1033.2232 328.8
[M]+ 1012.2480 319.8
[M]- 1012.2490 319.8
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.