CID 86576302

(acetoxy-tribenzyloxy-dihydroxy-isopropenyl-trimethyl-[?]yl) acetate

Structural Information

Molecular Formula
C45H54O10
SMILES
C[C@H]1C[C@H]2[C@]3([C@@H]([C@@H]([C@]([C@@H]([C@@H]3[C@@H](C4([C@H]([C@@]2([C@H]1OC(=O)C)O4)OCC5=CC=CC=C5)C)OCC6=CC=CC=C6)OC(=O)C)(C(=C)C)O)OCC7=CC=CC=C7)C)O
InChI
InChI=1S/C45H54O10/c1-27(2)43(48)38(50-24-32-17-11-8-12-18-32)29(4)44(49)35-23-28(3)37(53-30(5)46)45(35)41(52-26-34-21-15-10-16-22-34)42(7,55-45)39(36(44)40(43)54-31(6)47)51-25-33-19-13-9-14-20-33/h8-22,28-29,35-41,48-49H,1,23-26H2,2-7H3/t28-,29+,35-,36-,37-,38-,39-,40+,41+,42?,43-,44-,45+/m0/s1
InChIKey
OTXPPRMZTWLZTH-LZPAZBPOSA-N
Compound name
[(1R,2S,3S,5S,6R,7R,8S,9S,10R,11S,12S,15R)-10-acetyloxy-6,9-dihydroxy-3,7,13-trimethyl-8,12,15-tris(phenylmethoxy)-9-prop-1-en-2-yl-14-oxatetracyclo[11.1.1.01,5.06,11]pentadecan-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

754.3717 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.37898 285.1
[M+Na]+ 777.36092 283.9
[M-H]- 753.36442 294.8
[M+NH4]+ 772.40552 283.8
[M+K]+ 793.33486 288.5
[M+H-H2O]+ 737.36896 272.7
[M+HCOO]- 799.36990 284.9
[M+CH3COO]- 813.38555 282.9
[M+Na-2H]- 775.34637 277.6
[M]+ 754.37115 296.1
[M]- 754.37225 296.1
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.