CID 5275800

(tetraacetoxy-hydroxy-pentamethyl-oxo-[?]yl) benzoate

Structural Information

Molecular Formula
C35H44O12
SMILES
C[C@@H]1[C@@H]([C@@H]2[C@H]([C@@]3(C[C@@]4([C@H]([C@@]3([C@H]([C@]2([C@@H]1OC(=O)C)O)OC(=O)C)C)CC(C4=O)(C)C)OC(=O)C)C)OC(=O)C)OC(=O)C5=CC=CC=C5
InChI
InChI=1S/C35H44O12/c1-17-25(46-28(40)22-13-11-10-12-14-22)24-27(44-19(3)37)32(8)16-34(47-21(5)39)23(15-31(6,7)29(34)41)33(32,9)30(45-20(4)38)35(24,42)26(17)43-18(2)36/h10-14,17,23-27,30,42H,15-16H2,1-9H3/t17-,23+,24-,25+,26-,27-,30-,32+,33-,34+,35+/m1/s1
InChIKey
SJGCQOVOMXNEOA-SSCWBVFASA-N
Compound name
[(1R,2R,3R,4S,5R,6R,7S,8R,9S,10S,14S)-2,6,8,14-tetraacetyloxy-7-hydroxy-1,5,9,12,12-pentamethyl-13-oxo-4-tetracyclo[7.6.0.03,7.010,14]pentadecanyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

656.28326 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.29054 235.1
[M+Na]+ 679.27248 239.9
[M-H]- 655.27598 241.5
[M+NH4]+ 674.31708 252.2
[M+K]+ 695.24642 240.8
[M+H-H2O]+ 639.28052 237.2
[M+HCOO]- 701.28146 240.5
[M+CH3COO]- 715.29711 267.4
[M+Na-2H]- 677.25793 231.8
[M]+ 656.28271 245.9
[M]- 656.28381 245.9
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.