CID 58220091

Docetaxel 2'-hemisuccinate

Structural Information

Molecular Formula
C47H57NO17
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)NC(=O)OC(C)(C)C)OC(=O)CCC(=O)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O
InChI
InChI=1S/C47H57NO17/c1-24-28(61-41(57)36(62-32(53)20-19-31(51)52)34(26-15-11-9-12-16-26)48-42(58)65-43(3,4)5)22-47(59)39(63-40(56)27-17-13-10-14-18-27)37-45(8,38(55)35(54)33(24)44(47,6)7)29(50)21-30-46(37,23-60-30)64-25(2)49/h9-18,28-30,34-37,39,50,54,59H,19-23H2,1-8H3,(H,48,58)(H,51,52)/t28-,29-,30+,34-,35+,36+,37-,39-,45+,46-,47+/m0/s1
InChIKey
LNKYWHXCKVSEBC-FRAIECQRSA-N
Compound name
4-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl]oxy-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

11
Patents

907.3627 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 908.36998 278.9
[M+Na]+ 930.35192 280.3
[M-H]- 906.35542 280.6
[M+NH4]+ 925.39652 280.1
[M+K]+ 946.32586 273.7
[M+H-H2O]+ 890.35996 271.7
[M+HCOO]- 952.36090 280.9
[M+CH3COO]- 966.37655 282.5
[M+Na-2H]- 928.33737 291.4
[M]+ 907.36215 287.9
[M]- 907.36325 287.9
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