CID 137659248

Chembl4098494

Structural Information

Molecular Formula
C24H24O11
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC3=C(C=C2)[C@H]4[C@@H](CO3)C5=CC6=C(C=C5O4)OCO6)O)O)O
InChI
InChI=1S/C24H24O11/c1-10(25)29-8-19-20(26)21(27)22(28)24(35-19)33-11-2-3-12-15(4-11)30-7-14-13-5-17-18(32-9-31-17)6-16(13)34-23(12)14/h2-6,14,19-24,26-28H,7-9H2,1H3/t14-,19+,20+,21-,22+,23-,24+/m0/s1
InChIKey
VSTCVIKTKRJCOT-WSQBDOHUSA-N
Compound name
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,12R)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]oxy]oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

488.13187 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.13915 203.7
[M+Na]+ 511.12109 208.6
[M-H]- 487.12459 213.1
[M+NH4]+ 506.16569 209.4
[M+K]+ 527.09503 212.3
[M+H-H2O]+ 471.12913 200.1
[M+HCOO]- 533.13007 207.4
[M+CH3COO]- 547.14572 211.3
[M+Na-2H]- 509.10654 203.3
[M]+ 488.13132 210.0
[M]- 488.13242 210.0
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

No patent data available for this compound.