CID 5275793

[triacetoxy-(2-acetoxyacetyl)oxy-hydroxy-tetramethyl-oxo-[?]yl] benzoate

Structural Information

Molecular Formula
C37H46O14
SMILES
C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)[C@H]([C@@]4(C[C@@H]5[C@H](CC(C5=O)(C)C)[C@]([C@H]2OC(=O)C)(C4OC(=O)C)C)OC(=O)C)OC(=O)COC(=O)C)O
InChI
InChI=1S/C37H46O14/c1-18-14-36(45)27(28(18)50-31(44)23-12-10-9-11-13-23)30(49-26(42)17-46-19(2)38)37(51-22(5)41)15-24-25(16-34(6,7)29(24)43)35(8,32(36)47-20(3)39)33(37)48-21(4)40/h9-13,18,24-25,27-28,30,32-33,45H,14-17H2,1-8H3/t18-,24+,25-,27+,28-,30+,32+,33?,35+,36+,37+/m0/s1
InChIKey
GVQACOLUOBLBLO-RVYRTYIOSA-N
Compound name
[(1R,2R,3R,4S,5S,7R,8R,9R,10S,14R)-1,8,16-triacetyloxy-2-(2-acetyloxyacetyl)oxy-7-hydroxy-5,9,12,12-tetramethyl-13-oxo-4-tetracyclo[7.6.1.03,7.010,14]hexadecanyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

714.28876 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.29604 248.1
[M+Na]+ 737.27798 249.1
[M-H]- 713.28148 253.1
[M+NH4]+ 732.32258 258.6
[M+K]+ 753.25192 254.4
[M+H-H2O]+ 697.28602 248.1
[M+HCOO]- 759.28696 249.9
[M+CH3COO]- 773.30261 275.3
[M+Na-2H]- 735.26343 248.1
[M]+ 714.28821 244.1
[M]- 714.28931 244.1
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

No patent data available for this compound.