CID 11038597

[(1s,2r,5s,7s,9r,11s,12s,15r,16r,17s,18s)-5,18-dihydroxy-2,16-dimethyl-15-[(1r)-1-[(1r,2r)-2-methyl-2-[(2r)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] acetate

Structural Information

Molecular Formula
C32H52O5
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1([C@@H]([C@H]([C@H]3[C@H]2C[C@@H]4[C@]5([C@@]3(CC[C@@H](C5)O)C)O4)O)OC(=O)C)C)[C@H]6C[C@]6(C)[C@H](C)C(C)C
InChI
InChI=1S/C32H52O5/c1-16(2)18(4)29(6)15-24(29)17(3)22-9-10-23-21-13-25-32(37-25)14-20(34)11-12-30(32,7)26(21)27(35)28(31(22,23)8)36-19(5)33/h16-18,20-28,34-35H,9-15H2,1-8H3/t17-,18+,20-,21-,22+,23-,24+,25+,26+,27-,28+,29+,30+,31+,32+/m0/s1
InChIKey
GWPJTMJCOFKZDT-HVMHYOINSA-N
Compound name
[(1S,2R,5S,7S,9R,11S,12S,15R,16R,17S,18S)-5,18-dihydroxy-2,16-dimethyl-15-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

516.3815 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.38878 212.6
[M+Na]+ 539.37072 214.4
[M-H]- 515.37422 216.9
[M+NH4]+ 534.41532 218.0
[M+K]+ 555.34466 215.9
[M+H-H2O]+ 499.37876 212.2
[M+HCOO]- 561.37970 206.2
[M+CH3COO]- 575.39535 249.9
[M+Na-2H]- 537.35617 206.1
[M]+ 516.38095 216.6
[M]- 516.38205 216.6
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.