CID 86576360

(diacetoxy-dibenzyloxy-dihydroxy-isopropenyl-trimethyl-[?]yl) acetate

Structural Information

Molecular Formula
C40H50O11
SMILES
C[C@H]1CC2[C@]3([C@@H]([C@@H]([C@]([C@@H]([C@@H]3[C@@H]([C@@]4([C@H]([C@@]2([C@H]1O)O4)OCC5=CC=CC=C5)C)OC(=O)C)OC(=O)C)(C(=C)C)OCC6=CC=CC=C6)OC(=O)C)C)O
InChI
InChI=1S/C40H50O11/c1-22(2)39(47-21-29-17-13-10-14-18-29)33(48-25(5)41)24(4)38(45)30-19-23(3)32(44)40(30)36(46-20-28-15-11-9-12-16-28)37(8,51-40)34(49-26(6)42)31(38)35(39)50-27(7)43/h9-18,23-24,30-36,44-45H,1,19-21H2,2-8H3/t23-,24+,30?,31-,32-,33-,34-,35+,36+,37+,38-,39-,40+/m0/s1
InChIKey
UAOPAJGZSWLKGN-HPYOTVEFSA-N
Compound name
[(1R,2S,3S,6R,7R,8S,9S,10R,11S,12S,13R,15R)-10,12-diacetyloxy-2,6-dihydroxy-3,7,13-trimethyl-9,15-bis(phenylmethoxy)-9-prop-1-en-2-yl-14-oxatetracyclo[11.1.1.01,5.06,11]pentadecan-8-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

706.3353 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.34258 269.8
[M+Na]+ 729.32452 268.8
[M-H]- 705.32802 277.1
[M+NH4]+ 724.36912 270.7
[M+K]+ 745.29846 274.7
[M+H-H2O]+ 689.33256 260.8
[M+HCOO]- 751.33350 269.4
[M+CH3COO]- 765.34915 276.3
[M+Na-2H]- 727.30997 263.3
[M]+ 706.33475 282.5
[M]- 706.33585 282.5
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.