CID 102515046

Calonectrin

Structural Information

Molecular Formula
C19H26O6
SMILES
CC1=CC2[C@](CC1)([C@]3(C[C@H](C(C34CO4)O2)OC(=O)C)C)COC(=O)C
InChI
InChI=1S/C19H26O6/c1-11-5-6-18(9-22-12(2)20)15(7-11)25-16-14(24-13(3)21)8-17(18,4)19(16)10-23-19/h7,14-16H,5-6,8-10H2,1-4H3/t14-,15?,16?,17-,18-,19?/m1/s1
InChIKey
IGDIDZAQDRAJRB-GRGGRPSZSA-N
Compound name
[(1R,2R,10R)-10-acetyloxy-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

0
Patents

350.17294 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.18022 182.2
[M+Na]+ 373.16216 192.5
[M+NH4]+ 368.20676 193.9
[M+K]+ 389.13610 186.3
[M-H]- 349.16566 192.6
[M+Na-2H]- 371.14761 187.4
[M]+ 350.17239 188.2
[M]- 350.17349 188.2
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.