CID 71627264

Pelargonidin 3-o-beta-d-sambubioside

Structural Information

Molecular Formula
C26H29O14
SMILES
C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O
InChI
InChI=1S/C26H28O14/c27-8-18-20(33)21(34)24(40-25-22(35)19(32)15(31)9-36-25)26(39-18)38-17-7-13-14(30)5-12(29)6-16(13)37-23(17)10-1-3-11(28)4-2-10/h1-7,15,18-22,24-27,31-35H,8-9H2,(H2-,28,29,30)/p+1/t15-,18-,19+,20-,21+,22-,24-,25+,26-/m1/s1
InChIKey
NKUOSFBSKVBOJC-AOBOYTTNSA-O
Compound name
(2S,3R,4S,5R)-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]oxyoxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

1
Patents

565.1557 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 566.16298 230.1
[M+Na]+ 588.14492 235.7
[M-H]- 564.14842 224.6
[M+NH4]+ 583.18952 232.5
[M+K]+ 604.11886 232.1
[M+H-H2O]+ 548.15296 223.1
[M+HCOO]- 610.15390 234.6
[M+CH3COO]- 624.16955 238.2
[M+Na-2H]- 586.13037 254.3
[M]+ 565.15515 251.1
[M]- 565.15625 251.1
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

patents stripe