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
5
Annotation Hits

34
References

706
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 239.1
[M+Na]+ 664.30922 243.1
[M+NH4]+ 659.35382 241.7
[M+K]+ 680.28316 238.9
[M-H]- 640.31272 236.7
[M+Na-2H]- 662.29467 236.8
[M]+ 641.31945 238.3
[M]- 641.32055 238.3
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