CID 443486

Taxa-4(20),11(12)-dien-5alpha-yl acetate

Structural Information

Molecular Formula
C22H34O2
SMILES
CC1=C2CC[C@@]3(CC[C@@H](C(=C)[C@H]3C[C@@H](C2(C)C)CC1)OC(=O)C)C
InChI
InChI=1S/C22H34O2/c1-14-7-8-17-13-19-15(2)20(24-16(3)23)10-12-22(19,6)11-9-18(14)21(17,4)5/h17,19-20H,2,7-13H2,1,3-6H3/t17-,19+,20-,22+/m0/s1
InChIKey
APIZAZFFQBVSJA-ZJDLJICXSA-N
Compound name
[(1S,3S,5S,8R)-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

22
Patents

330.2559 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.26318 193.8
[M+Na]+ 353.24512 197.8
[M-H]- 329.24862 194.9
[M+NH4]+ 348.28972 202.9
[M+K]+ 369.21906 196.3
[M+H-H2O]+ 313.25316 189.4
[M+HCOO]- 375.25410 197.4
[M+CH3COO]- 389.26975 236.4
[M+Na-2H]- 351.23057 189.2
[M]+ 330.25535 191.7
[M]- 330.25645 191.7
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