CID 11286005

Simotaxel

Structural Information

Molecular Formula
C46H57NO15S
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=CS5)NC(=O)OC(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)OC(=O)C7CCCC7
InChI
InChI=1S/C46H57NO15S/c1-23(2)58-42(55)47-33(29-18-13-19-63-29)34(50)41(54)59-28-21-46(56)38(61-40(53)27-14-9-8-10-15-27)36-44(7,30(49)20-31-45(36,22-57-31)62-25(4)48)37(51)35(32(24(28)3)43(46,5)6)60-39(52)26-16-11-12-17-26/h8-10,13-15,18-19,23,26,28,30-31,33-36,38,49-50,56H,11-12,16-17,20-22H2,1-7H3,(H,47,55)/t28-,30-,31+,33-,34+,35+,36-,38-,44+,45-,46+/m0/s1
InChIKey
SLGIWUWTSWJBQE-VLCCYYTCSA-N
Compound name
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-(cyclopentanecarbonyloxy)-1,9-dihydroxy-15-[(2R,3R)-2-hydroxy-3-(propan-2-yloxycarbonylamino)-3-thiophen-2-ylpropanoyl]oxy-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
2
Annotation Hits

1
References

334
Patents

895.3449 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 896.35218 281.5
[M+Na]+ 918.33412 282.6
[M+NH4]+ 913.37872 282.6
[M+K]+ 934.30806 284.8
[M-H]- 894.33762 280.9
[M+Na-2H]- 916.31957 288.5
[M]+ 895.34435 281.9
[M]- 895.34545 281.9
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