CID 90657501

Pelargonidin 3-o-(6""-o-malyl-beta-d-glucoside)

Structural Information

Molecular Formula
C25H24O14
SMILES
C1=CC(=CC=C1C2=C(C=C3C(=CC(=O)C=C3O2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C[C@H](C(=O)O)O)O)O)O)O
InChI
InChI=1S/C25H24O14/c26-11-3-1-10(2-4-11)23-17(7-13-14(28)5-12(27)6-16(13)37-23)38-25-22(33)21(32)20(31)18(39-25)9-36-19(30)8-15(29)24(34)35/h1-7,15,18,20-22,25-26,28-29,31-33H,8-9H2,(H,34,35)/t15-,18-,20-,21+,22-,25-/m1/s1
InChIKey
ZOOYWPZYSLGWMX-FOQZLENISA-N
Compound name
(2R)-2-hydroxy-4-oxo-4-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-7-oxochromen-3-yl]oxyoxan-2-yl]methoxy]butanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

548.1166 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.12388 225.6
[M+Na]+ 571.10582 228.8
[M-H]- 547.10932 223.4
[M+NH4]+ 566.15042 227.2
[M+K]+ 587.07976 222.9
[M+H-H2O]+ 531.11386 207.9
[M+HCOO]- 593.11480 229.3
[M+CH3COO]- 607.13045 243.4
[M+Na-2H]- 569.09127 247.2
[M]+ 548.11605 239.4
[M]- 548.11715 239.4
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.