CID 6433563

Taxine

Structural Information

Molecular Formula
C35H47NO10
SMILES
CC1=C2[C@H](C(=O)[C@]3(C/C(=C\[C@@H](C(C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)/[C@H](C[C@@H]3O)OC(=O)[C@@H]([C@H](C4=CC=CC=C4)N(C)C)O)C)O
InChI
InChI=1S/C35H47NO10/c1-18-24(44-19(2)37)15-23-26(45-20(3)38)14-22-17-35(6,32(42)30(40)28(18)34(23,4)5)27(39)16-25(22)46-33(43)31(41)29(36(7)8)21-12-10-9-11-13-21/h9-14,23-27,29-31,39-41H,15-17H2,1-8H3/b22-14+/t23?,24-,25-,26-,27-,29-,30+,31+,35-/m0/s1
InChIKey
KOTXAHKUCAQPQA-AAUVPWARSA-N
Compound name
[(2S,3E,5S,7S,8S,10R,13S)-2,13-diacetyloxy-7,10-dihydroxy-8,12,15,15-tetramethyl-9-oxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] (2R,3S)-3-(dimethylamino)-2-hydroxy-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

34
References

742
Patents

641.32 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.32728 246.3
[M+Na]+ 664.30922 246.1
[M-H]- 640.31272 243.9
[M+NH4]+ 659.35382 249.4
[M+K]+ 680.28316 249.4
[M+H-H2O]+ 624.31726 243.9
[M+HCOO]- 686.31820 246.5
[M+CH3COO]- 700.33385 271.7
[M+Na-2H]- 662.29467 239.4
[M]+ 641.31945 248.7
[M]- 641.32055 248.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.