CID 9854496

7-hexanoyltaxol

Structural Information

Molecular Formula
C53H61NO15
SMILES
CCCCCC(=O)O[C@H]1C[C@@H]2[C@@](CO2)([C@@H]3[C@@]1(C(=O)[C@@H](C4=C([C@H](C[C@@]([C@H]3OC(=O)C5=CC=CC=C5)(C4(C)C)O)OC(=O)[C@@H]([C@H](C6=CC=CC=C6)NC(=O)C7=CC=CC=C7)O)C)OC(=O)C)C)OC(=O)C
InChI
InChI=1S/C53H61NO15/c1-8-9-13-26-39(57)67-37-27-38-52(29-64-38,69-32(4)56)44-46(68-48(61)35-24-18-12-19-25-35)53(63)28-36(30(2)40(50(53,5)6)43(65-31(3)55)45(59)51(37,44)7)66-49(62)42(58)41(33-20-14-10-15-21-33)54-47(60)34-22-16-11-17-23-34/h10-12,14-25,36-38,41-44,46,58,63H,8-9,13,26-29H2,1-7H3,(H,54,60)/t36-,37-,38+,41-,42+,43+,44-,46-,51+,52-,53+/m0/s1
InChIKey
NZLHIVUUYZXTDR-OFSAWIQQSA-N
Compound name
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-9-hexanoyloxy-1-hydroxy-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
1
Annotation Hits

8
References

113
Patents

951.4041 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 952.41138 285.5
[M+Na]+ 974.39332 287.5
[M-H]- 950.39682 287.5
[M+NH4]+ 969.43792 287.0
[M+K]+ 990.36726 280.4
[M+H-H2O]+ 934.40136 277.8
[M+HCOO]- 996.40230 287.7
[M+CH3COO]- 1010.4180 289.1
[M+Na-2H]- 972.37877 297.9
[M]+ 951.40355 297.2
[M]- 951.40465 297.2
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