CID 90658862

Pelargonidin-3-o-rutinoside-5-o-beta-d-glucoside

Structural Information

Molecular Formula
C33H40O19
SMILES
C[C@H]1[C@@H]([C@H]([C@H](C(O1)OC[C@H]2[C@@H]([C@H]([C@@H](C(O2)OC3=C(OC4=CC(=O)C=C(C4=C3)OC5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC=C(C=C6)O)O)O)O)O)O)O
InChI
InChI=1S/C33H40O19/c1-11-21(37)24(40)27(43)31(47-11)46-10-20-23(39)26(42)29(45)33(52-20)50-18-8-15-16(48-30(18)12-2-4-13(35)5-3-12)6-14(36)7-17(15)49-32-28(44)25(41)22(38)19(9-34)51-32/h2-8,11,19-29,31-35,37-45H,9-10H2,1H3/t11-,19+,20-,21-,22+,23-,24+,25-,26+,27+,28+,29-,31?,32?,33?/m0/s1
InChIKey
VNQNDWIMXDWLOS-WHZYSMHESA-N
Compound name
2-(4-hydroxyphenyl)-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-7-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

740.2164 Da
Monoisotopic Mass

-4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.22368 257.9
[M+Na]+ 763.20562 258.2
[M+NH4]+ 758.25022 258.0
[M+K]+ 779.17956 265.2
[M-H]- 739.20912 252.1
[M+Na-2H]- 761.19107 279.3
[M]+ 740.21585 256.4
[M]- 740.21695 256.4
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.