CID 172000

Isooctanal diisotridecylacetal

Structural Information

Molecular Formula
C34H70O2
SMILES
CCCCCCC(C)(OCCCCCCCCCCC(C)C)OCCCCCCCCCCC(C)C
InChI
InChI=1S/C34H70O2/c1-7-8-9-24-29-34(6,35-30-25-20-16-12-10-14-18-22-27-32(2)3)36-31-26-21-17-13-11-15-19-23-28-33(4)5/h32-33H,7-31H2,1-6H3
InChIKey
VZIHSPBCPJODIV-UHFFFAOYSA-N
Compound name
11-methyl-1-[2-(11-methyldodecoxy)octan-2-yloxy]dodecane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

510.53757 Da
Monoisotopic Mass

14.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.54485 244.8
[M+Na]+ 533.52679 250.3
[M-H]- 509.53029 229.2
[M+NH4]+ 528.57139 246.1
[M+K]+ 549.50073 253.0
[M+H-H2O]+ 493.53483 243.4
[M+HCOO]- 555.53577 250.5
[M+CH3COO]- 569.55142 255.6
[M+Na-2H]- 531.51224 230.0
[M]+ 510.53702 247.5
[M]- 510.53812 247.5
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.