CID 101423918

(1s,3r,4s)-4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(1r,4r)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-7-oxabicyclo[2.2.1]heptan-2-one

Structural Information

Molecular Formula
C40H54O3
SMILES
C[C@H]1C(=O)[C@@H]2CC([C@]1(O2)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H]3C(=C[C@@H](CC3(C)C)O)C)/C)/C)(C)C
InChI
InChI=1S/C40H54O3/c1-28(17-13-19-30(3)21-22-35-32(5)25-34(41)26-38(35,7)8)15-11-12-16-29(2)18-14-20-31(4)23-24-40-33(6)37(42)36(43-40)27-39(40,9)10/h11-25,33-36,41H,26-27H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,28-15+,29-16+,30-19+,31-20+/t33-,34-,35-,36-,40-/m0/s1
InChIKey
LXOSCHGJFLZVOK-QLDIAICVSA-N
Compound name
(1S,3R,4S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-7-oxabicyclo[2.2.1]heptan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

582.4073 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.41458 245.3
[M+Na]+ 605.39652 247.5
[M-H]- 581.40002 247.4
[M+NH4]+ 600.44112 258.5
[M+K]+ 621.37046 237.1
[M+H-H2O]+ 565.40456 243.1
[M+HCOO]- 627.40550 250.5
[M+CH3COO]- 641.42115 259.0
[M+Na-2H]- 603.38197 232.2
[M]+ 582.40675 244.8
[M]- 582.40785 244.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.