CID 101304453

Gentioside ?

Structural Information

Molecular Formula
C25H28O14
SMILES
COC1=CC2=C(C=C1)OC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)O
InChI
InChI=1S/C25H28O14/c1-34-9-2-3-14-11(4-9)18(28)17-12(26)5-10(6-15(17)38-14)37-25-23(33)21(31)20(30)16(39-25)8-36-24-22(32)19(29)13(27)7-35-24/h2-6,13,16,19-27,29-33H,7-8H2,1H3/t13-,16-,19+,20-,21+,22-,23-,24+,25-/m1/s1
InChIKey
DNIDCQUDANKQTL-ILFMMJCVSA-N
Compound name
1-hydroxy-7-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

66
Patents

552.1479 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.15518 226.8
[M+Na]+ 575.13712 227.6
[M+NH4]+ 570.18172 226.5
[M+K]+ 591.11106 233.1
[M-H]- 551.14062 220.2
[M+Na-2H]- 573.12257 244.3
[M]+ 552.14735 224.5
[M]- 552.14845 224.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe