CID 157010097

Pelargonidin 3-o-[b-d-glucopyranosyl-(1->2)-[3,4-dihydroxycinnamoyl-(->6)]-b-d-glucopyranoside] 5-o-b-d-glucopyranoside

Structural Information

Molecular Formula
C42H47O23
SMILES
C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)COC(=O)/C=C/C6=CC(=C(C=C6)O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)O
InChI
InChI=1S/C42H46O23/c43-13-26-30(50)33(53)36(56)40(62-26)60-24-11-19(46)10-23-20(24)12-25(38(59-23)17-3-5-18(45)6-4-17)61-42-39(65-41-37(57)34(54)31(51)27(14-44)63-41)35(55)32(52)28(64-42)15-58-29(49)8-2-16-1-7-21(47)22(48)9-16/h1-12,26-28,30-37,39-44,50-57H,13-15H2,(H3-,45,46,47,48,49)/p+1
InChIKey
VYJJDFOUGLIVBC-UHFFFAOYSA-O
Compound name
[3,4-dihydroxy-6-[7-hydroxy-2-(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)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 281.0
[M+Na]+ 942.240018 287.1
[M-H]- 918.243524 279.8
[M+NH4]+ 937.284623 284.8
[M+K]+ 958.213958 282.6
[M+H-H2O]+ 902.248060 278.0
[M+HCOO]- 964.249001 285.6
[M+CH3COO]- 978.264651 288.3
[M+Na-2H]- 940.225466 310.2
[M]+ 919.25025142 305.7
[M]- 919.25134858 305.7
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.