CID 177824600

Delphinidin 3-glucoside-7,3'-di-[6-(sinapoyl)glucoside]

Structural Information

Molecular Formula
C55H61O30
SMILES
COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C=C(C(=[O+]C4=C3)C5=CC(=C(C(=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)/C=C/C7=CC(=C(C(=C7)OC)O)OC)O)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)O
InChI
InChI=1S/C55H60O30/c1-73-29-9-21(10-30(74-2)41(29)62)5-7-38(59)77-19-36-44(65)47(68)49(70)53(84-36)79-24-15-26(57)25-17-34(82-55-50(71)46(67)43(64)35(18-56)83-55)52(80-28(25)16-24)23-13-27(58)40(61)33(14-23)81-54-51(72)48(69)45(66)37(85-54)20-78-39(60)8-6-22-11-31(75-3)42(63)32(12-22)76-4/h5-17,35-37,43-51,53-56,64-72H,18-20H2,1-4H3,(H4-,57,58,59,60,61,62,63)/p+1/t35-,36-,37-,43-,44-,45-,46+,47+,48+,49-,50-,51-,53-,54-,55-/m1/s1
InChIKey
SRALQJSERXBZGK-WHHDGUFZSA-O
Compound name
[(2R,3S,4S,5R,6S)-6-[2-[3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyphenyl]-5-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1201.3247 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1202.3320 323.1
[M+Na]+ 1224.3139 331.2
[M-H]- 1200.3174 327.4
[M+NH4]+ 1219.3585 328.3
[M+K]+ 1240.2879 321.8
[M+H-H2O]+ 1184.3220 321.6
[M+HCOO]- 1246.3229 328.1
[M+CH3COO]- 1260.3386 329.7
[M+Na-2H]- 1222.2994 354.8
[M]+ 1201.3242 349.1
[M]- 1201.3252 349.1
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.