CID 10120210

Diretinyl ether

Structural Information

Molecular Formula
C40H58O
SMILES
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/COC/C=C(/C=C/C=C(/C=C/C2=C(CCCC2(C)C)C)\C)\C)/C)/C
InChI
InChI=1S/C40H58O/c1-31(21-23-37-35(5)19-13-27-39(37,7)8)15-11-17-33(3)25-29-41-30-26-34(4)18-12-16-32(2)22-24-38-36(6)20-14-28-40(38,9)10/h11-12,15-18,21-26H,13-14,19-20,27-30H2,1-10H3/b17-11+,18-12+,23-21+,24-22+,31-15+,32-16+,33-25+,34-26+
InChIKey
ALMBISBNVAOMCL-XBWCUBMNSA-N
Compound name
2-[(1E,3E,5E,7E)-9-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

61
Patents

554.4488 Da
Monoisotopic Mass

12.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.45608 249.1
[M+Na]+ 577.43802 256.1
[M+NH4]+ 572.48262 254.7
[M+K]+ 593.41196 242.2
[M-H]- 553.44152 250.1
[M+Na-2H]- 575.42347 250.6
[M]+ 554.44825 250.3
[M]- 554.44935 250.3
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