CID 6437177

Isotridecane, 1,1'-((3,6-dimethyl-2,6-octadien-1-ylidene)bis(oxy))bis-

Structural Information

Molecular Formula
C36H70O2
SMILES
C/C=C(\C)/C/C=C(\C)/CC(OCCCCCCCCCCC(C)C)OCCCCCCCCCCC(C)C
InChI
InChI=1S/C36H70O2/c1-8-34(6)27-28-35(7)31-36(37-29-23-19-15-11-9-13-17-21-25-32(2)3)38-30-24-20-16-12-10-14-18-22-26-33(4)5/h8,28,32-33,36H,9-27,29-31H2,1-7H3/b34-8+,35-28+
InChIKey
ACMRDVFLNVZDCX-OCYIPTKNSA-N
Compound name
1-[(3E,6E)-3,6-dimethyl-1-(11-methyldodecoxy)octa-3,6-dienoxy]-11-methyldodecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

534.5376 Da
Monoisotopic Mass

15.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.544876 248.6
[M+Na]+ 557.526818 256.8
[M-H]- 533.530324 236.1
[M+NH4]+ 552.571423 253.8
[M+K]+ 573.500758 259.6
[M+H-H2O]+ 517.534860 250.6
[M+HCOO]- 579.535801 247.4
[M+CH3COO]- 593.551451 260.0
[M+Na-2H]- 555.512266 235.6
[M]+ 534.53705142 249.6
[M]- 534.53814858 249.6
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.