CID 50137

Pirnabine

Structural Information

Molecular Formula
C19H24O3
SMILES
CC1CCC2=C(C1)C3=C(C=C(C=C3OC(=O)C)C)OC2(C)C
InChI
InChI=1S/C19H24O3/c1-11-6-7-15-14(8-11)18-16(21-13(3)20)9-12(2)10-17(18)22-19(15,4)5/h9-11H,6-8H2,1-5H3
InChIKey
AADNQNOXNWEYHS-UHFFFAOYSA-N
Compound name
(3,6,6,9-tetramethyl-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl) acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

42
References

233
Patents

300.17255 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.179826 170.1
[M+Na]+ 323.161768 178.5
[M-H]- 299.165274 176.1
[M+NH4]+ 318.206373 188.8
[M+K]+ 339.135708 176.3
[M+H-H2O]+ 283.169810 163.4
[M+HCOO]- 345.170751 185.2
[M+CH3COO]- 359.186401 208.7
[M+Na-2H]- 321.147216 173.6
[M]+ 300.17200142 172.4
[M]- 300.17309858 172.4
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