CID 10260022

N-methyltaxol c

Structural Information

Molecular Formula
C47H59NO14
SMILES
CCCCCC(=O)N(C)[C@@H](C1=CC=CC=C1)[C@H](C(=O)O[C@H]2C[C@]3([C@H]([C@H]4[C@@]([C@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O)(C(=O)[C@@H](C(=C2C)C3(C)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)O)O
InChI
InChI=1S/C47H59NO14/c1-9-10-13-22-34(52)48(8)36(29-18-14-11-15-19-29)37(53)43(56)60-31-24-47(57)41(61-42(55)30-20-16-12-17-21-30)39-45(7,32(51)23-33-46(39,25-58-33)62-28(4)50)40(54)38(59-27(3)49)35(26(31)2)44(47,5)6/h11-12,14-21,31-33,36-39,41,51,53,57H,9-10,13,22-25H2,1-8H3/t31-,32-,33+,36-,37+,38+,39-,41-,45+,46-,47+/m0/s1
InChIKey
LJTMOSWWGSCCPR-AMMYIWEDSA-N
Compound name
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-[hexanoyl(methyl)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
1
Annotation Hits

2
References

17
Patents

861.39355 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 862.40083 278.8
[M+Na]+ 884.38277 280.5
[M-H]- 860.38627 280.4
[M+NH4]+ 879.42737 280.1
[M+K]+ 900.35671 273.7
[M+H-H2O]+ 844.39081 271.7
[M+HCOO]- 906.39175 280.9
[M+CH3COO]- 920.40740 277.1
[M+Na-2H]- 882.36822 291.5
[M]+ 861.39300 289.3
[M]- 861.39410 289.3
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