CID 9810701

3'-n-debenzoyltaxol

Structural Information

Molecular Formula
C40H47NO13
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@@H]([C@H](C5=CC=CC=C5)N)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)OC(=O)C
InChI
InChI=1S/C40H47NO13/c1-20-25(52-36(48)30(45)29(41)23-13-9-7-10-14-23)18-40(49)34(53-35(47)24-15-11-8-12-16-24)32-38(6,26(44)17-27-39(32,19-50-27)54-22(3)43)33(46)31(51-21(2)42)28(20)37(40,4)5/h7-16,25-27,29-32,34,44-45,49H,17-19,41H2,1-6H3/t25-,26-,27+,29-,30+,31+,32-,34-,38+,39-,40+/m0/s1
InChIKey
DLACRDONFBNRSP-KWIOUIIFSA-N
Compound name
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-amino-2-hydroxy-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

115
Patents

749.30475 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 750.31203 270.9
[M+Na]+ 772.29397 272.9
[M-H]- 748.29747 271.7
[M+NH4]+ 767.33857 272.1
[M+K]+ 788.26791 267.0
[M+H-H2O]+ 732.30201 264.2
[M+HCOO]- 794.30295 273.1
[M+CH3COO]- 808.31860 268.2
[M+Na-2H]- 770.27942 282.9
[M]+ 749.30420 280.0
[M]- 749.30530 280.0
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

patents stripe