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]+ 920.258076 281.4
[M+Na]+ 942.240018 287.8
[M-H]- 918.243524 280.5
[M+NH4]+ 937.284623 285.3
[M+K]+ 958.213958 282.8
[M+H-H2O]+ 902.248060 278.9
[M+HCOO]- 964.249001 286.1
[M+CH3COO]- 978.264651 288.9
[M+Na-2H]- 940.225466 311.1
[M]+ 919.25025142 306.6
[M]- 919.25134858 306.6
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.