CID 163111344

[(1s,2r,5s,7s,9r,10s,11s,12s,15r,16r,17s,18s)-5,10,17-trihydroxy-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-18-yl] acetate

Structural Information

Molecular Formula
C32H52O6
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1([C@@H]([C@H]([C@H]3[C@H]2[C@@H]([C@@H]4[C@]5([C@@]3(CC[C@@H](C5)O)C)O4)O)OC(=O)C)O)C)[C@H]6C[C@]6(C)[C@H](C)C(C)C
InChI
InChI=1S/C32H52O6/c1-15(2)17(4)29(6)14-22(29)16(3)20-9-10-21-23-24(26(37-18(5)33)27(36)31(20,21)8)30(7)12-11-19(34)13-32(30)28(38-32)25(23)35/h15-17,19-28,34-36H,9-14H2,1-8H3/t16-,17+,19-,20+,21-,22+,23-,24+,25-,26-,27+,28+,29+,30+,31+,32+/m0/s1
InChIKey
MVBIPJLQNLNYFV-MYJWWNAKSA-N
Compound name
[(1S,2R,5S,7S,9R,10S,11S,12S,15R,16R,17S,18S)-5,10,17-trihydroxy-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-18-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

532.3764 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.38368 212.8
[M+Na]+ 555.36562 214.9
[M-H]- 531.36912 216.3
[M+NH4]+ 550.41022 217.4
[M+K]+ 571.33956 216.1
[M+H-H2O]+ 515.37366 213.7
[M+HCOO]- 577.37460 205.2
[M+CH3COO]- 591.39025 251.4
[M+Na-2H]- 553.35107 206.5
[M]+ 532.37585 217.5
[M]- 532.37695 217.5
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.