CID 11227154

Pelargonidin 3-o-(6-caffeoyl-beta-d-glucoside)

Structural Information

Molecular Formula
C30H27O13
SMILES
C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2O[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)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/h1-12,24,26-28,30,37-39H,13H2,(H4-,31,32,33,34,35,36)/p+1/t24-,26-,27+,28-,30-/m1/s1
InChIKey
OUWGZZOPFVOIFO-SHPGVJHPSA-O
Compound name
[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

595.14514 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.15242 233.4
[M+Na]+ 618.13436 241.3
[M-H]- 594.13786 230.8
[M+NH4]+ 613.17896 237.1
[M+K]+ 634.10830 233.9
[M+H-H2O]+ 578.14240 222.9
[M+HCOO]- 640.14334 239.1
[M+CH3COO]- 654.15899 242.8
[M+Na-2H]- 616.11981 257.0
[M]+ 595.14459 261.2
[M]- 595.14569 261.2
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.