CID 101243375

Peonidin 3-caffeoyl-rutinoside 5-glucoside

Structural Information

Molecular Formula
C43H49O23
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)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)OC)O)O)O)O)O)OC(=O)C=CC7=CC(=C(C=C7)O)O
InChI
InChI=1S/C43H48O23/c1-16-39(66-30(49)8-4-17-3-6-21(46)23(48)9-17)35(54)38(57)41(60-16)59-15-29-32(51)34(53)37(56)43(65-29)63-27-13-20-24(61-40(27)18-5-7-22(47)26(10-18)58-2)11-19(45)12-25(20)62-42-36(55)33(52)31(50)28(14-44)64-42/h3-13,16,28-29,31-39,41-44,50-57H,14-15H2,1-2H3,(H3-,45,46,47,48,49)/p+1/t16-,28+,29+,31+,32+,33-,34-,35-,36+,37+,38+,39-,41+,42+,43+/m0/s1
InChIKey
SCVFLLBHUQLDKD-AYEZMILVSA-O
Compound name
[(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

933.2665 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 934.27378 285.3
[M+Na]+ 956.25572 291.8
[M-H]- 932.25922 284.5
[M+NH4]+ 951.30032 289.3
[M+K]+ 972.22966 286.1
[M+H-H2O]+ 916.26376 282.7
[M+HCOO]- 978.26470 290.0
[M+CH3COO]- 992.28035 292.7
[M+Na-2H]- 954.24117 314.9
[M]+ 933.26595 310.8
[M]- 933.26705 310.8
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.