CID 163935

Sf 2315b

Structural Information

Molecular Formula
C19H20O6
SMILES
CC1=C[C@H]([C@H]2[C@@](C1)(CC[C@@]34[C@@]2(O3)[C@H](C5=C(C4=O)C(=CC=C5)O)O)O)O
InChI
InChI=1S/C19H20O6/c1-9-7-12(21)14-17(24,8-9)5-6-18-16(23)13-10(3-2-4-11(13)20)15(22)19(14,18)25-18/h2-4,7,12,14-15,20-22,24H,5-6,8H2,1H3/t12-,14+,15+,17+,18-,19+/m1/s1
InChIKey
NBYHQGUHGIZCKV-BAZRMLRRSA-N
Compound name
(1S,2S,3R,7S,10S,18S)-3,7,13,18-tetrahydroxy-5-methyl-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-4,12(17),13,15-tetraen-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

344.12598 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.13326 177.5
[M+Na]+ 367.11520 188.2
[M-H]- 343.11870 182.4
[M+NH4]+ 362.15980 191.3
[M+K]+ 383.08914 185.5
[M+H-H2O]+ 327.12324 172.1
[M+HCOO]- 389.12418 183.9
[M+CH3COO]- 403.13983 186.8
[M+Na-2H]- 365.10065 184.0
[M]+ 344.12543 179.4
[M]- 344.12653 179.4
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.