CID 5275792

(3s,4s,5s,10s,11s,2r,7r,8r,14r)-1,8,11,16-tetraacetyloxy-7-hydroxy-5,9,12,12-tetramethyl-13-oxo-4-phenylcarbonyloxytetracyclo[7.6.1.0<3,7>.0<10,14>]hexadec-2-yl acetate

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]([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)C)O
InChI
InChI=1S/C37H46O14/c1-17-15-36(45)26(27(17)50-31(44)23-13-11-10-12-14-23)30(47-19(3)39)37(51-22(6)42)16-24-25(29(46-18(2)38)34(7,8)28(24)43)35(9,32(36)48-20(4)40)33(37)49-21(5)41/h10-14,17,24-27,29-30,32-33,45H,15-16H2,1-9H3/t17-,24+,25+,26+,27-,29-,30+,32+,33?,35+,36+,37+/m0/s1
InChIKey
JFWVVYASXBNARF-JMKFPXCUSA-N
Compound name
[(1R,2R,3R,4S,5S,7R,8R,9R,10S,11S,14R)-1,2,8,11,16-pentaacetyloxy-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

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.29604 235.4
[M+Na]+ 737.27798 233.8
[M-H]- 713.28148 235.8
[M+NH4]+ 732.32258 234.7
[M+K]+ 753.25192 216.7
[M+H-H2O]+ 697.28602 246.5
[M+HCOO]- 759.28696 236.6
[M+CH3COO]- 773.30261 276.7
[M+Na-2H]- 735.26343 248.5
[M]+ 714.28821 244.5
[M]- 714.28931 244.5
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.