CID 162911413

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

Structural Information

Molecular Formula
C40H52O3
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#CC3=C(C[C@H](CC3(C)C)O)C)/C)/C)(C)C
InChI
InChI=1S/C40H52O3/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/h11-20,23-24,33-34,36,41H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,28-15+,29-16+,30-19+,31-20+/t33-,34+,36-,40-/m0/s1
InChIKey
TVQAMXVFZSPTBV-HDASRBGHSA-N
Compound name
(1S,3R,4S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-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

580.39166 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.39894 248.2
[M+Na]+ 603.38088 255.4
[M-H]- 579.38438 249.7
[M+NH4]+ 598.42548 260.4
[M+K]+ 619.35482 239.6
[M+H-H2O]+ 563.38892 240.0
[M+HCOO]- 625.38986 249.9
[M+CH3COO]- 639.40551 257.4
[M+Na-2H]- 601.36633 235.1
[M]+ 580.39111 242.6
[M]- 580.39221 242.6
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.