CID 23427378

6-methoxy-2,4,4-trimethyl-3-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-3,7,12,16-tetramethyl-18-(2,3,4-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one

Structural Information

Molecular Formula
C41H52O2
SMILES
CC1=C(C(=C(C=C1)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C(=O)C(CC2(C)C)OC)C)/C)/C)C)C
InChI
InChI=1S/C41H52O2/c1-29(18-14-20-31(3)22-25-37-26-24-33(5)34(6)35(37)7)16-12-13-17-30(2)19-15-21-32(4)23-27-38-36(8)40(42)39(43-11)28-41(38,9)10/h12-27,39H,28H2,1-11H3/b13-12+,18-14+,19-15+,25-22+,27-23+,29-16+,30-17+,31-20+,32-21+
InChIKey
OOXBHKYLJNCZTD-HUNZDXDFSA-N
Compound name
6-methoxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,3,4-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

576.3967 Da
Monoisotopic Mass

12.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.40398 240.7
[M+Na]+ 599.38592 243.5
[M-H]- 575.38942 244.8
[M+NH4]+ 594.43052 247.6
[M+K]+ 615.35986 232.5
[M+H-H2O]+ 559.39396 233.2
[M+HCOO]- 621.39490 251.7
[M+CH3COO]- 635.41055 264.5
[M+Na-2H]- 597.37137 226.3
[M]+ 576.39615 242.5
[M]- 576.39725 242.5
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.