CID 163024528

(1r)-3,5,5-trimethyl-4-[(3e,5e,7e,9e,11e,13e,15e,17e)-3,7,12,16-tetramethyl-18-(2,3,4-trimethylphenyl)octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol

Structural Information

Molecular Formula
C40H50O
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/C2=C(C(=C(C=C2)C)C)C)/C)/C
InChI
InChI=1S/C40H50O/c1-29(17-13-19-31(3)21-24-37-25-23-33(5)35(7)36(37)8)15-11-12-16-30(2)18-14-20-32(4)22-26-39-34(6)27-38(41)28-40(39,9)10/h11-21,23-25,38,41H,27-28H2,1-10H3/b12-11+,17-13+,18-14+,24-21+,29-15+,30-16+,31-19+,32-20+/t38-/m1/s1
InChIKey
SIBBLZCWSMCOKD-YMGIVJASSA-N
Compound name
(1R)-3,5,5-trimethyl-4-[(3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,3,4-trimethylphenyl)octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

546.38617 Da
Monoisotopic Mass

12.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.39345 242.1
[M+Na]+ 569.37539 247.5
[M-H]- 545.37889 243.5
[M+NH4]+ 564.41999 248.6
[M+K]+ 585.34933 233.3
[M+H-H2O]+ 529.38343 229.4
[M+HCOO]- 591.38437 247.1
[M+CH3COO]- 605.40002 255.5
[M+Na-2H]- 567.36084 227.6
[M]+ 546.38562 235.0
[M]- 546.38672 235.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.