CID 476066

[(9r,10r)-10-hydroxy-4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (7,7-dimethyl-2-oxo-norbornan-1-yl)methanesulfonate

Structural Information

Molecular Formula
C25H30O8S
SMILES
CC1=CC(=O)OC2=C1C=CC3=C2[C@H]([C@H](C(O3)(C)C)OS(=O)(=O)CC45CCC(C4(C)C)CC5=O)O
InChI
InChI=1S/C25H30O8S/c1-13-10-18(27)31-21-15(13)6-7-16-19(21)20(28)22(24(4,5)32-16)33-34(29,30)12-25-9-8-14(11-17(25)26)23(25,2)3/h6-7,10,14,20,22,28H,8-9,11-12H2,1-5H3/t14?,20-,22-,25?/m1/s1
InChIKey
OVNPRNDWOVICSQ-SNJWLWJKSA-N
Compound name
[(9R,10R)-10-hydroxy-4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

490.16614 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.17342 205.8
[M+Na]+ 513.15536 215.9
[M-H]- 489.15886 213.5
[M+NH4]+ 508.19996 223.8
[M+K]+ 529.12930 214.9
[M+H-H2O]+ 473.16340 204.0
[M+HCOO]- 535.16434 211.7
[M+CH3COO]- 549.17999 236.7
[M+Na-2H]- 511.14081 211.2
[M]+ 490.16559 216.9
[M]- 490.16669 216.9
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.