CID 163057364

1-[2-[(1e,3e,5e,7e,9e,11e,13e,15e)-16-[(6s,7ar)-6-hydroxy-4,4,7a-trimethyl-3a,5,6,7-tetrahydro-1-benzofuran-2-yl]-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]-5-methoxy-3,3-dimethylcyclopenten-1-yl]ethanone

Structural Information

Molecular Formula
C41H56O4
SMILES
C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C1=CC2[C@](O1)(C[C@H](CC2(C)C)O)C)/C=C/C=C(\C)/C=C/C3=C(C(CC3(C)C)OC)C(=O)C
InChI
InChI=1S/C41H56O4/c1-28(18-14-19-30(3)22-23-34-38(32(5)42)36(44-11)27-39(34,6)7)16-12-13-17-29(2)20-15-21-31(4)35-24-37-40(8,9)25-33(43)26-41(37,10)45-35/h12-24,33,36-37,43H,25-27H2,1-11H3/b13-12+,18-14+,20-15+,23-22+,28-16+,29-17+,30-19+,31-21+/t33-,36?,37?,41+/m0/s1
InChIKey
GAJFEAZNYLBZJM-HSSKSVRUSA-N
Compound name
1-[2-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-[(6S,7aR)-6-hydroxy-4,4,7a-trimethyl-3a,5,6,7-tetrahydro-1-benzofuran-2-yl]-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]-5-methoxy-3,3-dimethylcyclopenten-1-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

612.41785 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.42513 250.8
[M+Na]+ 635.40707 252.3
[M-H]- 611.41057 254.6
[M+NH4]+ 630.45167 262.0
[M+K]+ 651.38101 244.1
[M+H-H2O]+ 595.41511 248.5
[M+HCOO]- 657.41605 256.5
[M+CH3COO]- 671.43170 264.4
[M+Na-2H]- 633.39252 236.7
[M]+ 612.41730 252.0
[M]- 612.41840 252.0
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.