CID 5275795

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

Structural Information

Molecular Formula
C35H44O13
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)CO)O
InChI
InChI=1S/C35H44O13/c1-17-13-34(43)25(26(17)47-29(42)21-11-9-8-10-12-21)28(46-24(40)16-36)35(48-20(4)39)14-22-23(15-32(5,6)27(22)41)33(7,30(34)44-18(2)37)31(35)45-19(3)38/h8-12,17,22-23,25-26,28,30-31,36,43H,13-16H2,1-7H3/t17-,22+,23-,25+,26-,28+,30+,31?,33+,34+,35+/m0/s1
InChIKey
XIZUZZXWYLTRAC-UZZKZPJCSA-N
Compound name
[(1R,2R,3R,4S,5S,7R,8R,9R,10S,14R)-1,8,16-triacetyloxy-7-hydroxy-2-(2-hydroxyacetyl)oxy-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

672.2782 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.28548 243.7
[M+Na]+ 695.26742 245.5
[M-H]- 671.27092 248.0
[M+NH4]+ 690.31202 255.4
[M+K]+ 711.24136 249.1
[M+H-H2O]+ 655.27546 243.2
[M+HCOO]- 717.27640 245.3
[M+CH3COO]- 731.29205 267.2
[M+Na-2H]- 693.25287 243.0
[M]+ 672.27765 249.6
[M]- 672.27875 249.6
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.