CID 172429283

Oxo-taxadiene-4alpha-ol-9-one

Structural Information

Molecular Formula
C20H30O3
SMILES
CC1=C2CC(=O)[C@@]3(CC[C@@H]4[C@]([C@H]3C[C@@H](C2(C)C)CC1)(CO4)O)C
InChI
InChI=1S/C20H30O3/c1-12-5-6-13-9-15-19(4,8-7-17-20(15,22)11-23-17)16(21)10-14(12)18(13,2)3/h13,15,17,22H,5-11H2,1-4H3/t13-,15-,17+,19+,20+/m0/s1
InChIKey
RPIBZLJIBKSODU-YFALUVIFSA-N
Compound name
(1S,3S,4S,7R,10R)-4-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.21948 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.22676 184.3
[M+Na]+ 341.20870 188.5
[M-H]- 317.21220 185.8
[M+NH4]+ 336.25330 191.3
[M+K]+ 357.18264 188.7
[M+H-H2O]+ 301.21674 178.6
[M+HCOO]- 363.21768 186.9
[M+CH3COO]- 377.23333 186.7
[M+Na-2H]- 339.19415 182.2
[M]+ 318.21893 186.6
[M]- 318.22003 186.6
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.