CID 6447058

70495-53-3

Structural Information

Molecular Formula
C55H83ClO3
SMILES
CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COC(=O)C(C)(C)OC1=CC=C(C=C1)Cl)/C)/C)/C)/C)/C)/C)/C)/C)C
InChI
InChI=1S/C55H83ClO3/c1-43(2)21-13-22-44(3)23-14-24-45(4)25-15-26-46(5)27-16-28-47(6)29-17-30-48(7)31-18-32-49(8)33-19-34-50(9)35-20-36-51(10)41-42-58-54(57)55(11,12)59-53-39-37-52(56)38-40-53/h21,23,25,27,29,31,33,35,37-41H,13-20,22,24,26,28,30,32,34,36,42H2,1-12H3/b44-23+,45-25+,46-27+,47-29+,48-31+,49-33+,50-35+,51-41+
InChIKey
HYTRFIDPDBBTDK-UQZRIJGTSA-N
Compound name
[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl] 2-(4-chlorophenoxy)-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

826.6031 Da
Monoisotopic Mass

19.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 827.61038 273.2
[M+Na]+ 849.59232 287.6
[M-H]- 825.59582 273.6
[M+NH4]+ 844.63692 292.3
[M+K]+ 865.56626 295.3
[M+H-H2O]+ 809.60036 277.6
[M+HCOO]- 871.60130 267.4
[M+CH3COO]- 885.61695 305.7
[M+Na-2H]- 847.57777 263.5
[M]+ 826.60255 278.1
[M]- 826.60365 278.1
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

No patent data available for this compound.