CID 14446189

Taxadiene hexaacetate

Structural Information

Molecular Formula
C32H44O12
SMILES
CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C32H44O12/c1-14-23(39-16(3)33)12-22-28(42-19(6)36)27-15(2)24(40-17(4)34)13-25(41-18(5)35)32(27,11)30(44-21(8)38)29(43-20(7)37)26(14)31(22,9)10/h22-25,27-30H,2,12-13H2,1,3-11H3/t22-,23-,24-,25-,27-,28+,29+,30-,32+/m0/s1
InChIKey
VOUULHDFPJAWEH-KYYDYRBASA-N
Compound name
[(1R,2R,3R,5S,7S,8S,9R,10R,13S)-2,5,7,9,10-pentaacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

620.28326 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.290536 227.3
[M+Na]+ 643.272478 229.9
[M-H]- 619.275984 227.7
[M+NH4]+ 638.317083 230.8
[M+K]+ 659.246418 231.5
[M+H-H2O]+ 603.280520 223.8
[M+HCOO]- 665.281461 227.6
[M+CH3COO]- 679.297111 260.3
[M+Na-2H]- 641.257926 218.3
[M]+ 620.28271142 230.8
[M]- 620.28380858 230.8
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.