CID 21778311

[(1r)-4-[(3e,5e,7e,9e,11z)-11-[4-[(6s,7ar)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-3,5,7,9-tetraen-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate

Structural Information

Molecular Formula
C39H48O6
SMILES
CC1=C(C(C[C@@H](C1)OC(=O)C)(C)C)C#C/C(=C/C=C/C=C/C=C(\C)/C=C\2/C=C(C(=O)O2)C3C=C4[C@](O3)(C[C@H](CC4(C)C)O)C)/C
InChI
InChI=1S/C39H48O6/c1-25(16-17-33-27(3)19-31(43-28(4)40)24-37(33,5)6)14-12-10-11-13-15-26(2)18-30-20-32(36(42)44-30)34-21-35-38(7,8)22-29(41)23-39(35,9)45-34/h10-15,18,20-21,29,31,34,41H,19,22-24H2,1-9H3/b12-10+,13-11+,25-14+,26-15+,30-18-/t29-,31+,34?,39+/m0/s1
InChIKey
FBTFPENKSFBRHH-SVHHAJEZSA-N
Compound name
[(1R)-4-[(3E,5E,7E,9E,11Z)-11-[4-[(6S,7aR)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-3,5,7,9-tetraen-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

612.3451 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.35238 247.6
[M+Na]+ 635.33432 255.9
[M-H]- 611.33782 253.8
[M+NH4]+ 630.37892 256.5
[M+K]+ 651.30826 244.2
[M+H-H2O]+ 595.34236 238.2
[M+HCOO]- 657.34330 249.7
[M+CH3COO]- 671.35895 261.3
[M+Na-2H]- 633.31977 236.3
[M]+ 612.34455 243.7
[M]- 612.34565 243.7
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.