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
4
Annotation Hits

0
References

1
Patents

627.1561 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.16338 234.6
[M+Na]+ 650.14532 240.3
[M-H]- 626.14882 229.7
[M+NH4]+ 645.18992 237.3
[M+K]+ 666.11926 237.1
[M+H-H2O]+ 610.15336 229.7
[M+HCOO]- 672.15430 239.2
[M+CH3COO]- 686.16995 243.2
[M+Na-2H]- 648.13077 260.4
[M]+ 627.15555 254.8
[M]- 627.15665 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

patents stripe