CID 132529869

(1s,2r,5s,7r,9s,10s,15r,16r)-2,16-dimethyl-15-[(1r)-1-[(1r,2r)-2-[(2r)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-ene-5,10-diol

Structural Information

Molecular Formula
C29H46O3
SMILES
C[C@@H]([C@H]1CCC2=C3[C@H](CC[C@]12C)[C@]4(CC[C@@H](C[C@]45[C@H]([C@H]3O)O5)O)C)[C@H]6C[C@@H]6[C@H](C)C(C)C
InChI
InChI=1S/C29H46O3/c1-15(2)16(3)19-13-20(19)17(4)21-7-8-22-24-23(10-11-27(21,22)5)28(6)12-9-18(30)14-29(28)26(32-29)25(24)31/h15-21,23,25-26,30-31H,7-14H2,1-6H3/t16-,17-,18+,19-,20-,21-,23+,25+,26+,27-,28-,29+/m1/s1
InChIKey
PVZADIAJWOYZDW-SISQHYFISA-N
Compound name
(1S,2R,5S,7R,9S,10S,15R,16R)-2,16-dimethyl-15-[(1R)-1-[(1R,2R)-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-ene-5,10-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.3447 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.35198 199.7
[M+Na]+ 465.33392 202.5
[M-H]- 441.33742 204.9
[M+NH4]+ 460.37852 206.1
[M+K]+ 481.30786 202.1
[M+H-H2O]+ 425.34196 197.1
[M+HCOO]- 487.34290 197.0
[M+CH3COO]- 501.35855 203.7
[M+Na-2H]- 463.31937 194.3
[M]+ 442.34415 201.3
[M]- 442.34525 201.3
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.