CID 442727

Cascaroside a

Structural Information

Molecular Formula
C27H32O14
SMILES
C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C([C@H]2[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C=C(C=C4O)CO
InChI
InChI=1S/C27H32O14/c28-6-9-4-11-16(26-24(37)22(35)19(32)14(7-29)39-26)10-2-1-3-13(18(10)21(34)17(11)12(31)5-9)40-27-25(38)23(36)20(33)15(8-30)41-27/h1-5,14-16,19-20,22-33,35-38H,6-8H2/t14-,15-,16+,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1
InChIKey
MNAYRSRTNMVAPR-ZHVWOXMGSA-N
Compound name
(10S)-1-hydroxy-3-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10H-anthracen-9-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

9
Patents

580.1792 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.186476 227.3
[M+Na]+ 603.168418 230.8
[M-H]- 579.171924 221.4
[M+NH4]+ 598.213023 228.1
[M+K]+ 619.142358 227.7
[M+H-H2O]+ 563.176460 218.8
[M+HCOO]- 625.177401 230.3
[M+CH3COO]- 639.193051 234.6
[M+Na-2H]- 601.153866 249.8
[M]+ 580.17865142 234.0
[M]- 580.17974858 234.0
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

patents stripe