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

4
Patents

580.1792 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.18648 227.3
[M+Na]+ 603.16842 230.8
[M-H]- 579.17192 221.4
[M+NH4]+ 598.21302 228.1
[M+K]+ 619.14236 227.7
[M+H-H2O]+ 563.17646 218.8
[M+HCOO]- 625.17740 230.3
[M+CH3COO]- 639.19305 234.6
[M+Na-2H]- 601.15387 249.8
[M]+ 580.17865 234.0
[M]- 580.17975 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