CID 165414006

[(1r,2s,3s,5s,6r,7r,8s,9s,10r,11s,12s,13r,15r)-8,10,12,15-tetraacetoxy-9-benzoyloxy-6-hydroxy-9-isopropenyl-3,7,13-trimethyl-14-oxatetracyclo[11.1.1.01,5.06,11]pentadecan-2-yl] benzoate

Structural Information

Molecular Formula
C42H48O14
SMILES
C[C@H]1C[C@H]2[C@]3([C@@H]([C@@H]([C@]([C@@H]([C@@H]3[C@@H]([C@@]4([C@H]([C@@]2([C@H]1OC(=O)C5=CC=CC=C5)O4)OC(=O)C)C)OC(=O)C)OC(=O)C)(C(=C)C)OC(=O)C6=CC=CC=C6)OC(=O)C)C)O
InChI
InChI=1S/C42H48O14/c1-21(2)41(55-37(48)29-18-14-11-15-19-29)33(50-24(5)43)23(4)40(49)30-20-22(3)32(54-36(47)28-16-12-10-13-17-28)42(30)38(53-27(8)46)39(9,56-42)34(51-25(6)44)31(40)35(41)52-26(7)45/h10-19,22-23,30-35,38,49H,1,20H2,2-9H3/t22-,23+,30-,31-,32-,33-,34-,35+,38+,39+,40-,41-,42+/m0/s1
InChIKey
IHVVJFGSEUDMDL-CXQXIBKHSA-N
Compound name
[(1R,2S,3S,5S,6R,7R,8S,9S,10R,11S,12S,13R,15R)-8,10,12,15-tetraacetyloxy-9-benzoyloxy-6-hydroxy-3,7,13-trimethyl-9-prop-1-en-2-yl-14-oxatetracyclo[11.1.1.01,5.06,11]pentadecan-2-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

776.3044 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 777.31168 249.9
[M+Na]+ 799.29362 242.6
[M-H]- 775.29712 246.9
[M+NH4]+ 794.33822 246.3
[M+K]+ 815.26756 219.9
[M+H-H2O]+ 759.30166 232.5
[M+HCOO]- 821.30260 248.0
[M+CH3COO]- 835.31825 281.7
[M+Na-2H]- 797.27907 260.5
[M]+ 776.30385 259.0
[M]- 776.30495 259.0
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.