CID 162933515

1-[(1e,3e,5e,7e,9e,11e,13e,15e)-18-[(4r)-4-methoxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-2,3,4-trimethylbenzene

Structural Information

Molecular Formula
C41H52O
SMILES
CC1=C(C(C[C@@H](C1)OC)(C)C)C#C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C(=C(C=C2)C)C)C)/C)/C
InChI
InChI=1S/C41H52O/c1-30(18-14-20-32(3)22-25-38-26-24-34(5)36(7)37(38)8)16-12-13-17-31(2)19-15-21-33(4)23-27-40-35(6)28-39(42-11)29-41(40,9)10/h12-22,24-26,39H,28-29H2,1-11H3/b13-12+,18-14+,19-15+,25-22+,30-16+,31-17+,32-20+,33-21+/t39-/m1/s1
InChIKey
JXAMSIPPOCFEQO-JUSPVNCDSA-N
Compound name
1-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-methoxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-2,3,4-trimethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

560.4018 Da
Monoisotopic Mass

12.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.40908 243.8
[M+Na]+ 583.39102 249.2
[M-H]- 559.39452 246.1
[M+NH4]+ 578.43562 250.3
[M+K]+ 599.36496 235.3
[M+H-H2O]+ 543.39906 230.5
[M+HCOO]- 605.40000 249.8
[M+CH3COO]- 619.41565 260.0
[M+Na-2H]- 581.37647 229.4
[M]+ 560.40125 238.6
[M]- 560.40235 238.6
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.