CID 10875440

Schembl13766187

Structural Information

Molecular Formula
C40H52O2
SMILES
CC1=C(C(CC=C1O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=CCC2(C)C)O)C)\C)\C)/C)/C
InChI
InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-26,41-42H,27-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+
InChIKey
PNLSIRAIRUYUEO-DKLMTRRASA-N
Compound name
5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-hydroxy-2,6,6-trimethylcyclohexa-1,3-dien-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-4,4,6-trimethylcyclohexa-1,5-dien-1-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

564.3967 Da
Monoisotopic Mass

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.40398 248.2
[M+Na]+ 587.38592 256.2
[M+NH4]+ 582.43052 252.3
[M+K]+ 603.35986 243.4
[M-H]- 563.38942 247.9
[M+Na-2H]- 585.37137 249.4
[M]+ 564.39615 249.1
[M]- 564.39725 249.1
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