CID 49817852

(acetoxy-tetrahydroxy-isopropenyl-tetramethyl-[?]yl) benzoate

Structural Information

Molecular Formula
C31H38O11
SMILES
C[C@@H]1[C@@H]([C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C([C@@H]([C@]5([C@@H]([C@]([C@H]4O)(C)O)O)O)OC(=O)C)C)OC(O3)(O2)C)C(=C)C)OC(=O)C6=CC=CC=C6
InChI
InChI=1S/C31H38O11/c1-14(2)30-23(39-25(34)18-11-9-8-10-12-18)16(4)31-19-13-15(3)22(38-17(5)32)29(19,37)26(35)27(6,36)21(33)20(31)24(30)40-28(7,41-30)42-31/h8-13,16,19-24,26,33,35-37H,1H2,2-7H3/t16-,19-,20+,21+,22+,23+,24-,26-,27-,28?,29-,30+,31+/m1/s1
InChIKey
FXKHDWHXSDKVTN-VDYYKXBLSA-N
Compound name
[(1R,2R,5S,6S,7R,8R,9S,10S,11R,15S,16S,17R)-5-acetyloxy-6,7,8,9-tetrahydroxy-4,8,13,17-tetramethyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadec-3-en-16-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

586.2414 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.24868 228.1
[M+Na]+ 609.23062 233.6
[M-H]- 585.23412 233.5
[M+NH4]+ 604.27522 241.3
[M+K]+ 625.20456 235.5
[M+H-H2O]+ 569.23866 225.8
[M+HCOO]- 631.23960 225.6
[M+CH3COO]- 645.25525 253.7
[M+Na-2H]- 607.21607 232.9
[M]+ 586.24085 233.0
[M]- 586.24195 233.0
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.