CID 23724704

Pelargonidin 3-o-sophoroside

Structural Information

Molecular Formula
C27H31O15
SMILES
C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O
InChI
InChI=1S/C27H30O15/c28-8-17-19(33)21(35)23(37)26(40-17)42-25-22(36)20(34)18(9-29)41-27(25)39-16-7-13-14(32)5-12(31)6-15(13)38-24(16)10-1-3-11(30)4-2-10/h1-7,17-23,25-29,33-37H,8-9H2,(H2-,30,31,32)/p+1/t17-,18-,19-,20-,21+,22+,23-,25-,26+,27-/m1/s1
InChIKey
HASVPNDDKSXPGU-WGNLCONDSA-O
Compound name
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

45
Patents

595.1663 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.17358 233.2
[M+Na]+ 618.15552 238.8
[M-H]- 594.15902 227.8
[M+NH4]+ 613.20012 235.7
[M+K]+ 634.12946 235.3
[M+H-H2O]+ 578.16356 226.9
[M+HCOO]- 640.16450 237.7
[M+CH3COO]- 654.18015 241.7
[M+Na-2H]- 616.14097 258.1
[M]+ 595.16575 254.1
[M]- 595.16685 254.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe