CID 23724705

Delphinidin 3-o-sophoroside

Structural Information

Molecular Formula
C27H31O17
SMILES
C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O
InChI
InChI=1S/C27H30O17/c28-6-16-19(35)21(37)23(39)26(42-16)44-25-22(38)20(36)17(7-29)43-27(25)41-15-5-10-11(31)3-9(30)4-14(10)40-24(15)8-1-12(32)18(34)13(33)2-8/h1-5,16-17,19-23,25-29,35-39H,6-7H2,(H4-,30,31,32,33,34)/p+1/t16-,17-,19-,20-,21+,22+,23-,25-,26+,27-/m1/s1
InChIKey
UYLDMCQVSGIZMI-ROOKUYIKSA-O
Compound name
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

627.1561 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.163376 234.6
[M+Na]+ 650.145318 240.3
[M-H]- 626.148824 229.7
[M+NH4]+ 645.189923 237.3
[M+K]+ 666.119258 237.1
[M+H-H2O]+ 610.153360 229.7
[M+HCOO]- 672.154301 239.2
[M+CH3COO]- 686.169951 243.2
[M+Na-2H]- 648.130766 260.4
[M]+ 627.15555142 254.8
[M]- 627.15664858 254.8
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.