CID 587712

15-deacetycalonectrin

Structural Information

Molecular Formula
C17H24O5
SMILES
CC1=CC2C(CC1)(C3(CC(C(C34CO4)O2)OC(=O)C)C)CO
InChI
InChI=1S/C17H24O5/c1-10-4-5-16(8-18)13(6-10)22-14-12(21-11(2)19)7-15(16,3)17(14)9-20-17/h6,12-14,18H,4-5,7-9H2,1-3H3
InChIKey
DFPPNUOWRKIOKO-UHFFFAOYSA-N
Compound name
[2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] acetate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

63
Patents

308.16238 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.16966 172.1
[M+Na]+ 331.15160 183.1
[M+NH4]+ 326.19620 184.7
[M+K]+ 347.12554 176.4
[M-H]- 307.15510 183.0
[M+Na-2H]- 329.13705 178.0
[M]+ 308.16183 178.4
[M]- 308.16293 178.4
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

patents stripe