CID 15515566

1-[2-[(1e,3e,5e,7e,9e,11e,13e,15z,17e)-18-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-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)/C=C/[C@]12[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/c1-29(18-14-20-31(3)22-23-35-37(33(5)42)36(44-11)28-38(35,6)7)16-12-13-17-30(2)19-15-21-32(4)24-25-41-39(8,9)26-34(43)27-40(41,10)45-41/h12-25,34,36,43H,26-28H2,1-11H3/b13-12+,18-14+,19-15+,23-22+,25-24+,29-16+,30-17+,31-20+,32-21-/t34-,36?,40+,41-/m0/s1
InChIKey
TZVLSBKJAVHHRO-DMHWPZIDSA-N
Compound name
1-[2-[(1E,3E,5E,7E,9E,11E,13E,15Z,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-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

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.42513 237.4
[M+Na]+ 635.40707 240.6
[M-H]- 611.41057 241.3
[M+NH4]+ 630.45167 244.4
[M+K]+ 651.38101 234.0
[M+H-H2O]+ 595.41511 237.0
[M+HCOO]- 657.41605 241.5
[M+CH3COO]- 671.43170 263.1
[M+Na-2H]- 633.39252 228.0
[M]+ 612.41730 243.3
[M]- 612.41840 243.3
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.