CID 49817771

(acetoxy-tetrahydroxy-isopropenyl-trimethyl-phenyl-[?]yl) benzoate

Structural Information

Molecular Formula
C36H42O11
SMILES
C[C@H]1C[C@H]2[C@@]34[C@@H]([C@@H]([C@]5([C@@H]([C@@H]3[C@@H]([C@@]([C@H]([C@@]2([C@H]1O)O)OC(=O)C)(C)O)O)OC(O4)(O5)C6=CC=CC=C6)C(=C)C)OC(=O)C7=CC=CC=C7)C
InChI
InChI=1S/C36H42O11/c1-18(2)34-28(44-30(40)22-13-9-7-10-14-22)20(4)35-24-17-19(3)26(38)33(24,42)31(43-21(5)37)32(6,41)27(39)25(35)29(34)45-36(46-34,47-35)23-15-11-8-12-16-23/h7-16,19-20,24-29,31,38-39,41-42H,1,17H2,2-6H3/t19-,20+,24+,25-,26-,27-,28-,29+,31+,32+,33+,34-,35-,36?/m0/s1
InChIKey
KJVASMRBBPLLNM-NRSDUGNJSA-N
Compound name
[(1R,2R,4S,5S,6R,7R,8R,9S,10S,11R,15S,16S,17R)-7-acetyloxy-5,6,8,9-tetrahydroxy-4,8,17-trimethyl-13-phenyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadecan-16-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

650.2727 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.27998 236.3
[M+Na]+ 673.26192 234.1
[M-H]- 649.26542 234.1
[M+NH4]+ 668.30652 235.5
[M+K]+ 689.23586 223.5
[M+H-H2O]+ 633.26996 239.5
[M+HCOO]- 695.27090 237.4
[M+CH3COO]- 709.28655 241.2
[M+Na-2H]- 671.24737 249.3
[M]+ 650.27215 245.3
[M]- 650.27325 245.3
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.