CID 90657829

Pelargonidin 3-o-beta-d-caffeoylglucoside

Structural Information

Molecular Formula
C30H26O13
SMILES
C1=CC(=CC=C1C2=C(C=C3C(=CC(=O)C=C3O2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)O)O)O
InChI
InChI=1S/C30H26O13/c31-16-5-3-15(4-6-16)29-23(12-18-20(34)10-17(32)11-22(18)41-29)42-30-28(39)27(38)26(37)24(43-30)13-40-25(36)8-2-14-1-7-19(33)21(35)9-14/h1-12,24,26-28,30-31,33-35,37-39H,13H2/b8-2+/t24-,26-,27+,28-,30-/m1/s1
InChIKey
WBVNPJQDVFLFFF-ZZESWMDVSA-N
Compound name
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-7-oxochromen-3-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

594.1373 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.14458 238.5
[M+Na]+ 617.12652 249.9
[M+NH4]+ 612.17112 238.6
[M+K]+ 633.10046 239.7
[M-H]- 593.13002 243.3
[M+Na-2H]- 615.11197 252.8
[M]+ 594.13675 241.0
[M]- 594.13785 241.0
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.