CID 157009748

Delphinidin 3-[6''-(4'''-p-coumaroylrhamnosyl)glucoside] 5-glucoside

Structural Information

Molecular Formula
C42H47O23
SMILES
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C([O+]=C4C=C(C=C(C4=C3)OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O)OC(=O)/C=C/C7=CC=C(C=C7)O)O
InChI
InChI=1S/C42H46O23/c1-15-29(49)39(65-28(48)7-4-16-2-5-18(44)6-3-16)37(57)40(59-15)58-14-27-32(52)34(54)36(56)42(64-27)62-25-12-20-23(60-38(25)17-8-21(46)30(50)22(47)9-17)10-19(45)11-24(20)61-41-35(55)33(53)31(51)26(13-43)63-41/h2-12,15,26-27,29,31-37,39-43,49,51-57H,13-14H2,1H3,(H4-,44,45,46,47,48,50)/p+1
InChIKey
HYLOPHQDODSUIK-UHFFFAOYSA-O
Compound name
[3,5-dihydroxy-2-methyl-6-[[3,4,5-trihydroxy-6-[7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxan-2-yl]methoxy]oxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

919.2508 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 920.25808 280.8
[M+Na]+ 942.24002 282.3
[M+NH4]+ 937.28462 282.5
[M+K]+ 958.21396 288.8
[M-H]- 918.24352 277.3
[M+Na-2H]- 940.22547 305.5
[M]+ 919.25025 281.1
[M]- 919.25135 281.1
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.