CID 74977047

Delphinidin 3-sophoroside 5-glucoside

Structural Information

Molecular Formula
C33H41O22
SMILES
C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O
InChI
InChI=1S/C33H40O22/c34-6-17-21(41)24(44)27(47)31(52-17)50-15-4-10(37)3-14-11(15)5-16(29(49-14)9-1-12(38)20(40)13(39)2-9)51-33-30(26(46)23(43)19(8-36)54-33)55-32-28(48)25(45)22(42)18(7-35)53-32/h1-5,17-19,21-28,30-36,41-48H,6-8H2,(H3-,37,38,39,40)/p+1
InChIKey
JKIDZSBNUJBLGC-UHFFFAOYSA-O
Compound name
2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

789.2089 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 790.21618 255.3
[M+Na]+ 812.19812 256.1
[M+NH4]+ 807.24272 256.1
[M+K]+ 828.17206 263.3
[M-H]- 788.20162 250.2
[M+Na-2H]- 810.18357 278.0
[M]+ 789.20835 254.4
[M]- 789.20945 254.4
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.