CID 10312881

2'-o-benzoylpaclitaxel

Structural Information

Molecular Formula
C54H55NO15
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)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7)O)OC(=O)C8=CC=CC=C8)(CO4)OC(=O)C)O)C)OC(=O)C
InChI
InChI=1S/C54H55NO15/c1-30-37(67-50(63)43(68-48(61)35-23-15-9-16-24-35)41(33-19-11-7-12-20-33)55-47(60)34-21-13-8-14-22-34)28-54(64)46(69-49(62)36-25-17-10-18-26-36)44-52(6,38(58)27-39-53(44,29-65-39)70-32(3)57)45(59)42(66-31(2)56)40(30)51(54,4)5/h7-26,37-39,41-44,46,58,64H,27-29H2,1-6H3,(H,55,60)/t37-,38-,39+,41-,42+,43+,44-,46-,52+,53-,54+/m0/s1
InChIKey
QOCMQSDZZSUFJR-PUFPEYIYSA-N
Compound name
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-benzoyloxy-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

0
References

4
Patents

957.3572 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 958.36448 286.5
[M+Na]+ 980.34642 289.0
[M-H]- 956.34992 288.8
[M+NH4]+ 975.39102 288.2
[M+K]+ 996.32036 281.8
[M+H-H2O]+ 940.35446 278.3
[M+HCOO]- 1002.3554 288.8
[M+CH3COO]- 1016.3711 290.3
[M+Na-2H]- 978.33187 298.5
[M]+ 957.35665 299.7
[M]- 957.35775 299.7
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