CID 87442185

Schembl2831376

Structural Information

Molecular Formula
C42H58O2
SMILES
CCOC1CCC(C(=C1C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C(=O)CCC2(C)C)C)/C)/C)(C)C
InChI
InChI=1S/C42H58O2/c1-12-44-40-28-30-42(10,11)38(36(40)7)26-24-34(5)22-16-20-32(3)18-14-13-17-31(2)19-15-21-33(4)23-25-37-35(6)39(43)27-29-41(37,8)9/h13-26,40H,12,27-30H2,1-11H3/b14-13+,19-15+,20-16+,25-23+,26-24+,31-17+,32-18+,33-21+,34-22+
InChIKey
VBRPGRIUDTVNFF-HOEKICHESA-N
Compound name
3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-ethoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

594.44366 Da
Monoisotopic Mass

11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.45094 243.4
[M+Na]+ 617.43288 244.0
[M-H]- 593.43638 246.2
[M+NH4]+ 612.47748 251.2
[M+K]+ 633.40682 233.5
[M+H-H2O]+ 577.44092 237.0
[M+HCOO]- 639.44186 251.2
[M+CH3COO]- 653.45751 266.3
[M+Na-2H]- 615.41833 229.1
[M]+ 594.44311 242.7
[M]- 594.44421 242.7
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

patents stripe