CID 3011631

Chembl455285

Structural Information

Molecular Formula
C35H54O5
SMILES
C[C@H](CCC(=C)C(C)C)[C@H]1CC=C2[C@@]1([C@H]([C@@H](C3=C2CC[C@@H]4[C@@]3(C[C@@H]5[C@@H](C4(C)C)OC(O5)(C)C)C)O)OC(=O)C)C
InChI
InChI=1S/C35H54O5/c1-19(2)20(3)12-13-21(4)24-15-16-25-23-14-17-27-32(6,7)30-26(39-33(8,9)40-30)18-34(27,10)28(23)29(37)31(35(24,25)11)38-22(5)36/h16,19,21,24,26-27,29-31,37H,3,12-15,17-18H2,1-2,4-11H3/t21-,24-,26-,27+,29-,30+,31+,34+,35-/m1/s1
InChIKey
HNPSAOSDIVMODU-ZUFAWSGESA-N
Compound name
[(2S,4R,8R,10R,17R,18R,19R,20R)-20-hydroxy-2,6,6,9,9,18-hexamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(13),14-dien-19-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

554.3971 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.40438 235.0
[M+Na]+ 577.38632 239.1
[M-H]- 553.38982 238.9
[M+NH4]+ 572.43092 251.9
[M+K]+ 593.36026 235.9
[M+H-H2O]+ 537.39436 232.1
[M+HCOO]- 599.39530 233.6
[M+CH3COO]- 613.41095 259.0
[M+Na-2H]- 575.37177 227.1
[M]+ 554.39655 237.2
[M]- 554.39765 237.2
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.