CID 163057371

(1r)-4-[(1e,3e,5e,7e,9e,12z,14e,16e,18e)-19-[(1r,4r)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethylnonadeca-1,3,5,7,9,12,14,16,18-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol

Structural Information

Molecular Formula
C41H58O2
SMILES
CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C/C(=C\C=C\C(=C\C=C\[C@H]2C(=C[C@@H](CC2(C)C)O)C)\C)/C)/C)/C
InChI
InChI=1S/C41H58O2/c1-30(18-13-20-32(3)22-15-23-38-34(5)26-36(42)28-40(38,7)8)16-11-12-17-31(2)19-14-21-33(4)24-25-39-35(6)27-37(43)29-41(39,9)10/h11-15,17-26,36-38,42-43H,16,27-29H2,1-10H3/b12-11+,19-14+,20-13+,23-15+,25-24+,30-18-,31-17+,32-22+,33-21+/t36-,37+,38-/m0/s1
InChIKey
OJEVEZHRGJPFHO-FNNJUVEOSA-N
Compound name
(1R)-4-[(1E,3E,5E,7E,9E,12Z,14E,16E,18E)-19-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethylnonadeca-1,3,5,7,9,12,14,16,18-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

582.44366 Da
Monoisotopic Mass

11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.45094 243.9
[M+Na]+ 605.43288 243.7
[M-H]- 581.43638 244.1
[M+NH4]+ 600.47748 250.8
[M+K]+ 621.40682 232.6
[M+H-H2O]+ 565.44092 238.3
[M+HCOO]- 627.44186 248.7
[M+CH3COO]- 641.45751 259.9
[M+Na-2H]- 603.41833 228.9
[M]+ 582.44311 239.8
[M]- 582.44421 239.8
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.