CID 102515449

Cyanidin 3-o-beta-d-(caffeoyl)-sambubioside

Structural Information

Molecular Formula
C35H34O18
SMILES
C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(OC4=CC(=O)C=C(C4=C3)O)C5=CC(=C(C=C5)O)O)COC(=O)/C=C/C6=CC(=C(C=C6)O)O)O)O)O)O)O
InChI
InChI=1S/C35H34O18/c36-16-9-20(39)17-11-25(32(50-24(17)10-16)15-3-5-19(38)22(41)8-15)51-35-33(53-34-31(47)28(44)23(42)12-49-34)30(46)29(45)26(52-35)13-48-27(43)6-2-14-1-4-18(37)21(40)7-14/h1-11,23,26,28-31,33-35,37-42,44-47H,12-13H2/b6-2+/t23-,26-,28+,29-,30+,31-,33-,34+,35-/m1/s1
InChIKey
DBIHSUXYSXVCQG-UGRQFWOBSA-N
Compound name
[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxochromen-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

742.1745 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.18178 258.6
[M+Na]+ 765.16372 263.0
[M-H]- 741.16722 256.7
[M+NH4]+ 760.20832 260.8
[M+K]+ 781.13766 257.5
[M+H-H2O]+ 725.17176 250.1
[M+HCOO]- 787.17270 262.2
[M+CH3COO]- 801.18835 265.6
[M+Na-2H]- 763.14917 282.2
[M]+ 742.17395 273.1
[M]- 742.17505 273.1
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.