CID 5275794

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

Structural Information

Molecular Formula
C39H48O16
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]([C@@H](C(C5=O)(C)C)OC(=O)C)[C@]([C@H]2OC(=O)C)(C4OC(=O)C)C)OC(=O)C)OC(=O)COC(=O)C)O
InChI
InChI=1S/C39H48O16/c1-18-15-38(48)28(29(18)54-33(47)24-13-11-10-12-14-24)32(53-26(45)17-49-19(2)40)39(55-23(6)44)16-25-27(31(50-20(3)41)36(7,8)30(25)46)37(9,34(38)51-21(4)42)35(39)52-22(5)43/h10-14,18,25,27-29,31-32,34-35,48H,15-17H2,1-9H3/t18-,25+,27+,28+,29-,31-,32+,34+,35?,37+,38+,39+/m0/s1
InChIKey
IFVZGQVJBOEHFG-BKBUILRLSA-N
Compound name
[(1R,2R,3R,4S,5S,7R,8R,9R,10S,11S,14R)-1,8,11,16-tetraacetyloxy-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

772.29425 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 773.30153 240.9
[M+Na]+ 795.28347 238.4
[M-H]- 771.28697 242.0
[M+NH4]+ 790.32807 240.1
[M+K]+ 811.25741 221.1
[M+H-H2O]+ 755.29151 222.7
[M+HCOO]- 817.29245 241.9
[M+CH3COO]- 831.30810 285.1
[M+Na-2H]- 793.26892 254.5
[M]+ 772.29370 250.3
[M]- 772.29480 250.3
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

No patent data available for this compound.