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]+ 958.364476 286.5
[M+Na]+ 980.346418 289.0
[M-H]- 956.349924 288.8
[M+NH4]+ 975.391023 288.2
[M+K]+ 996.320358 281.8
[M+H-H2O]+ 940.354460 278.3
[M+HCOO]- 1002.355401 288.8
[M+CH3COO]- 1016.371051 290.3
[M+Na-2H]- 978.331866 298.5
[M]+ 957.35665142 299.7
[M]- 957.35774858 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