CID 154699870

Ns00117596

Structural Information

Molecular Formula
C22H20O11
SMILES
C1[C@@H]2[C@H](C3=C(O1)C=C(C=C3)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)OC5=CC6=C(C=C25)OCO6
InChI
InChI=1S/C22H20O11/c23-16-17(24)20(21(26)27)33-22(18(16)25)31-8-1-2-9-12(3-8)28-6-11-10-4-14-15(30-7-29-14)5-13(10)32-19(9)11/h1-5,11,16-20,22-25H,6-7H2,(H,26,27)/t11-,16-,17-,18+,19-,20-,22?/m0/s1
InChIKey
PCJUMVMSWWTDAT-ONOLNTSHSA-N
Compound name
(2S,3S,4S,5R)-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]oxane-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]+ 461.10784 200.1
[M+Na]+ 483.08978 209.1
[M+NH4]+ 478.13438 204.7
[M+K]+ 499.06372 212.5
[M-H]- 459.09328 206.9
[M+Na-2H]- 481.07523 194.2
[M]+ 460.10001 203.0
[M]- 460.10111 203.0
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.