CID 163033160

[(1r)-3,5,5-trimethyl-4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] decanoate

Structural Information

Molecular Formula
C50H74O2
SMILES
CCCCCCCCCC(=O)O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(CCCC2(C)C)C)/C)/C)C
InChI
InChI=1S/C50H74O2/c1-12-13-14-15-16-17-18-31-48(51)52-45-37-44(7)47(50(10,11)38-45)35-33-42(5)29-22-27-40(3)25-20-19-24-39(2)26-21-28-41(4)32-34-46-43(6)30-23-36-49(46,8)9/h19-22,24-29,32-35,45H,12-18,23,30-31,36-38H2,1-11H3/b20-19+,26-21+,27-22+,34-32+,35-33+,39-24+,40-25+,41-28+,42-29+/t45-/m1/s1
InChIKey
PXJNWYHZVDYQBE-RGVHLPJASA-N
Compound name
[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] decanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

706.5689 Da
Monoisotopic Mass

16.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.57618 277.0
[M+Na]+ 729.55812 278.2
[M-H]- 705.56162 259.6
[M+NH4]+ 724.60272 274.5
[M+K]+ 745.53206 261.5
[M+H-H2O]+ 689.56616 269.3
[M+HCOO]- 751.56710 276.0
[M+CH3COO]- 765.58275 287.4
[M+Na-2H]- 727.54357 258.3
[M]+ 706.56835 263.0
[M]- 706.56945 263.0
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.