CID 44258409

Palustrinoside

Structural Information

Molecular Formula
C22H20O11
SMILES
COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)O[C@H]4C([C@H]([C@@H](C(O4)C(=O)O)O)O)O)O
InChI
InChI=1S/C22H20O11/c1-30-13-8-12-14(10(23)7-11(31-12)9-5-3-2-4-6-9)19(15(13)24)32-22-18(27)16(25)17(26)20(33-22)21(28)29/h2-8,16-18,20,22,24-27H,1H3,(H,28,29)/t16-,17-,18?,20?,22+/m0/s1
InChIKey
RXOPIWRTYRCEMW-BCWMXOPMSA-N
Compound name
(3S,4S,6S)-3,4,5-trihydroxy-6-(6-hydroxy-7-methoxy-4-oxo-2-phenylchromen-5-yl)oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.10056 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.107836 202.1
[M+Na]+ 483.089778 208.3
[M-H]- 459.093284 208.6
[M+NH4]+ 478.134383 205.0
[M+K]+ 499.063718 209.4
[M+H-H2O]+ 443.097820 192.4
[M+HCOO]- 505.098761 211.6
[M+CH3COO]- 519.114411 228.6
[M+Na-2H]- 481.075226 201.8
[M]+ 460.10001142 205.8
[M]- 460.10110858 205.8
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.