CID 115182

2m8wgy5qpq

Structural Information

Molecular Formula
C22H20O10
SMILES
COC1=CC(=O)OC(=C1)[C@@H]2[C@@]3(C[C@@H]4C([C@]2([C@@H]([C@]3(C(=O)O4)O)C(=O)C5=CC=CC=C5)O)O)O
InChI
InChI=1S/C22H20O10/c1-30-11-7-12(31-14(23)8-11)16-20(27)9-13-18(25)21(16,28)17(22(20,29)19(26)32-13)15(24)10-5-3-2-4-6-10/h2-8,13,16-18,25,27-29H,9H2,1H3/t13-,16-,17+,18?,20-,21+,22-/m1/s1
InChIKey
CTBBEXWJRAPJIZ-VKMWXFLYSA-N
Compound name
(1S,2S,3S,6R,8R,9S)-2-benzoyl-1,3,8,10-tetrahydroxy-9-(4-methoxy-6-oxopyran-2-yl)-5-oxatricyclo[4.3.1.03,8]decan-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

156
References

568
Patents

444.10565 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.11293 194.1
[M+Na]+ 467.09487 202.1
[M-H]- 443.09837 198.7
[M+NH4]+ 462.13947 208.4
[M+K]+ 483.06881 202.2
[M+H-H2O]+ 427.10291 188.2
[M+HCOO]- 489.10385 200.6
[M+CH3COO]- 503.11950 225.0
[M+Na-2H]- 465.08032 200.2
[M]+ 444.10510 199.7
[M]- 444.10620 199.7
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

No patent data available for this compound.