CID 86576260

[(1r,2r,4s,5s,6r,7r,8r,9s,10s,11r,15s,16s,17r)-6,8,9-trihydroxy-4,8,13,17-tetramethyl-7,16-bis(phenylmethoxy)-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadecan-5-yl] acetate

Structural Information

Molecular Formula
C38H48O10
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]1OC(=O)C)O)OCC6=CC=CC=C6)(C)O)O)OC(O4)(O5)C)C(=C)C)OCC7=CC=CC=C7)C
InChI
InChI=1S/C38H48O10/c1-21(2)37-31(43-19-25-14-10-8-11-15-25)23(4)38-27-18-22(3)30(45-24(5)39)36(27,42)33(44-20-26-16-12-9-13-17-26)34(6,41)29(40)28(38)32(37)46-35(7,47-37)48-38/h8-17,22-23,27-33,40-42H,1,18-20H2,2-7H3/t22-,23+,27+,28-,29-,30-,31-,32+,33+,34+,35?,36+,37-,38-/m0/s1
InChIKey
OCXGCZBEBJDNOW-IGACRZEOSA-N
Compound name
[(1R,2R,4S,5S,6R,7R,8R,9S,10S,11R,15S,16S,17R)-6,8,9-trihydroxy-4,8,13,17-tetramethyl-7,16-bis(phenylmethoxy)-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadecan-5-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

664.32477 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.33205 249.8
[M+Na]+ 687.31399 253.6
[M-H]- 663.31749 258.1
[M+NH4]+ 682.35859 260.1
[M+K]+ 703.28793 254.4
[M+H-H2O]+ 647.32203 243.5
[M+HCOO]- 709.32297 247.0
[M+CH3COO]- 723.33862 253.1
[M+Na-2H]- 685.29944 247.4
[M]+ 664.32422 253.8
[M]- 664.32532 253.8
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.