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]+ 827.610376 273.2
[M+Na]+ 849.592318 287.6
[M-H]- 825.595824 273.6
[M+NH4]+ 844.636923 292.3
[M+K]+ 865.566258 295.3
[M+H-H2O]+ 809.600360 277.6
[M+HCOO]- 871.601301 267.4
[M+CH3COO]- 885.616951 305.7
[M+Na-2H]- 847.577766 263.5
[M]+ 826.60255142 278.1
[M]- 826.60364858 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.