CID 131751479

Pelargonidin 3-o-glucosyl-rutinoside

Structural Information

Molecular Formula
C33H41O19
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC=C(C=C5)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H](C(O6)CO)O)O)O)O)O)O)O)O
InChI
InChI=1S/C33H40O19/c1-11-21(38)24(41)27(44)31(47-11)46-10-20-23(40)26(43)30(52-32-28(45)25(42)22(39)19(9-34)50-32)33(51-20)49-18-8-15-16(37)6-14(36)7-17(15)48-29(18)12-2-4-13(35)5-3-12/h2-8,11,19-28,30-34,38-45H,9-10H2,1H3,(H2-,35,36,37)/p+1/t11-,19?,20+,21-,22+,23+,24+,25-,26-,27+,28+,30+,31+,32-,33+/m0/s1
InChIKey
YGSWCXGIDLPEGH-HVZHPKBVSA-O
Compound name
(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

19
Patents

741.2242 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 742.231476 255.9
[M+Na]+ 764.213418 261.0
[M-H]- 740.216924 251.2
[M+NH4]+ 759.258023 258.6
[M+K]+ 780.187358 258.3
[M+H-H2O]+ 724.221460 253.3
[M+HCOO]- 786.222401 260.0
[M+CH3COO]- 800.238051 263.5
[M+Na-2H]- 762.198866 283.7
[M]+ 741.22365142 276.8
[M]- 741.22474858 276.8
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.