CID 90658666

3'-n-debenzoyl-2'-deoxytaxol(1+)

Structural Information

Molecular Formula
C40H47NO12
SMILES
CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C[C@H](C5=CC=CC=C5)N)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)OC(=O)C
InChI
InChI=1S/C40H47NO12/c1-21-27(51-30(45)17-26(41)24-13-9-7-10-14-24)19-40(48)35(52-36(47)25-15-11-8-12-16-25)33-38(6,28(44)18-29-39(33,20-49-29)53-23(3)43)34(46)32(50-22(2)42)31(21)37(40,4)5/h7-16,26-29,32-33,35,44,48H,17-20,41H2,1-6H3/t26-,27+,28+,29-,32-,33+,35+,38-,39+,40-/m1/s1
InChIKey
YNAFMBLTFSPCAE-RVJKEIMSSA-N
Compound name
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(3R)-3-amino-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

733.3098 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 734.31708 270.5
[M+Na]+ 756.29902 272.6
[M-H]- 732.30252 271.0
[M+NH4]+ 751.34362 271.6
[M+K]+ 772.27296 266.6
[M+H-H2O]+ 716.30706 263.8
[M+HCOO]- 778.30800 272.7
[M+CH3COO]- 792.32365 267.4
[M+Na-2H]- 754.28447 282.1
[M]+ 733.30925 279.2
[M]- 733.31035 279.2
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.