CID 102515330

7,8-dihydroxycalonectrin

Structural Information

Molecular Formula
C19H26O8
SMILES
CC1=CC2[C@]([C@@H]([C@@H]1O)O)([C@]3(C[C@H](C(C34CO4)O2)OC(=O)C)C)COC(=O)C
InChI
InChI=1S/C19H26O8/c1-9-5-13-18(7-24-10(2)20,15(23)14(9)22)17(4)6-12(26-11(3)21)16(27-13)19(17)8-25-19/h5,12-16,22-23H,6-8H2,1-4H3/t12-,13?,14-,15-,16?,17-,18-,19?/m1/s1
InChIKey
JSKXQQKSUOVSKS-PPYRBSBRSA-N
Compound name
[(1R,2R,3S,4R,10R)-10-acetyloxy-3,4-dihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

2
Patents

382.16278 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.17006 186.4
[M+Na]+ 405.15200 195.5
[M+NH4]+ 400.19660 196.4
[M+K]+ 421.12594 191.2
[M-H]- 381.15550 195.1
[M+Na-2H]- 403.13745 189.7
[M]+ 382.16223 191.6
[M]- 382.16333 191.6
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.