CID 6918473

Dha-paclitaxel

Structural Information

Molecular Formula
C69H81NO15
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H]([C@H](C1=CC=CC=C1)NC(=O)C2=CC=CC=C2)C(=O)O[C@H]3C[C@]4([C@H]([C@H]5[C@@]([C@H](C[C@@H]6[C@]5(CO6)OC(=O)C)O)(C(=O)[C@@H](C(=C3C)C4(C)C)OC(=O)C)C)OC(=O)C7=CC=CC=C7)O
InChI
InChI=1S/C69H81NO15/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35-42-55(74)83-59(57(49-36-29-26-30-37-49)70-63(76)50-38-31-27-32-39-50)65(78)82-52-44-69(79)62(84-64(77)51-40-33-28-34-41-51)60-67(7,53(73)43-54-68(60,45-80-54)85-48(4)72)61(75)58(81-47(3)71)56(46(52)2)66(69,5)6/h9-10,12-13,15-16,18-19,21-22,24-34,36-41,52-54,57-60,62,73,79H,8,11,14,17,20,23,35,42-45H2,1-7H3,(H,70,76)/b10-9-,13-12-,16-15-,19-18-,22-21-,25-24-/t52-,53-,54+,57-,58+,59+,60-,62-,67+,68-,69+/m0/s1
InChIKey
LRCZQSDQZJBHAF-PUBGEWHCSA-N
Compound name
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-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
3
Annotation Hits

6
References

7035
Patents

1163.5607 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1164.5680 297.8
[M+Na]+ 1186.5499 299.6
[M-H]- 1162.5534 300.0
[M+NH4]+ 1181.5945 299.1
[M+K]+ 1202.5239 291.7
[M+H-H2O]+ 1146.5580 289.5
[M+HCOO]- 1208.5589 299.5
[M+CH3COO]- 1222.5746 300.7
[M+Na-2H]- 1184.5354 310.5
[M]+ 1163.5602 309.3
[M]- 1163.5612 309.3
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