CID 129907400

(diacetoxy-benzoyloxy-hydroxy-tetramethyl-oxo-propanoyloxy-[?]yl)methyl pyridine-3-carboxylate

Structural Information

Molecular Formula
C40H47NO12
SMILES
CCC(=O)O[C@H]1[C@@H](CC23C1[C@@H]([C@H]([C@@H]([C@@H](C2=O)[C@H]4[C@](C4(C)C)(C[C@]3(C)O)OC(=O)C)OC(=O)C5=CC=CC=C5)COC(=O)C6=CN=CC=C6)OC(=O)C)C
InChI
InChI=1S/C40H47NO12/c1-8-27(44)51-30-21(2)17-39-29(30)32(50-22(3)42)26(19-49-35(46)25-15-12-16-41-18-25)31(52-36(47)24-13-10-9-11-14-24)28(34(39)45)33-37(5,6)40(33,53-23(4)43)20-38(39,7)48/h9-16,18,21,26,28-33,48H,8,17,19-20H2,1-7H3/t21-,26+,28-,29?,30+,31+,32-,33-,38+,39?,40+/m1/s1
InChIKey
WIICOWSIENJSLI-MKOJEALZSA-N
Compound name
[(3R,4S,6S,7R,8S,9S,10R,12S,14S)-6,12-diacetyloxy-8-benzoyloxy-14-hydroxy-3,11,11,14-tetramethyl-15-oxo-4-propanoyloxy-7-tetracyclo[7.5.1.01,5.010,12]pentadecanyl]methyl pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

733.3098 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 734.31708 250.2
[M+Na]+ 756.29902 254.6
[M-H]- 732.30252 258.7
[M+NH4]+ 751.34362 253.1
[M+K]+ 772.27296 257.9
[M+H-H2O]+ 716.30706 247.9
[M+HCOO]- 778.30800 252.1
[M+CH3COO]- 792.32365 272.4
[M+Na-2H]- 754.28447 246.1
[M]+ 733.30925 257.3
[M]- 733.31035 257.3
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

No patent data available for this compound.