CID 11564168

Tpi-287

Structural Information

Molecular Formula
C46H63NO15
SMILES
CC1=C2[C@@H]([C@H]3[C@@]4([C@H](C[C@@H]5[C@]([C@H]4[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](CC(C)C)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO5)OC(=O)C)OC(O3)C=C)C)OC(=O)C
InChI
InChI=1S/C46H63NO15/c1-13-32-58-30-20-31-45(22-55-31,61-26(6)49)36-38(60-39(51)27-17-15-14-16-18-27)46(54)21-29(57-40(52)34(50)28(19-23(2)3)47-41(53)62-42(7,8)9)24(4)33(43(46,10)11)35(56-25(5)48)37(59-32)44(30,36)12/h13-18,23,28-32,34-38,50,54H,1,19-22H2,2-12H3,(H,47,53)/t28-,29-,30-,31+,32?,34+,35-,36-,37-,38-,44+,45-,46+/m0/s1
InChIKey
FDTAUJJRHBRHIJ-FDJAAIFISA-N
Compound name
[(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-2,12-diacetyloxy-9-ethenyl-17-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-14,19,20,20-tetramethyl-4,8,10-trioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

502
Patents

869.4198 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 870.42708 278.6
[M+Na]+ 892.40902 279.0
[M+NH4]+ 887.45362 279.4
[M+K]+ 908.38296 282.2
[M-H]- 868.41252 277.7
[M+Na-2H]- 890.39447 286.7
[M]+ 869.41925 278.6
[M]- 869.42035 278.6
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