CID 106157

Citronellal diisotridecyl acetal

Structural Information

Molecular Formula
C36H72O2
SMILES
CC(C)CCCCCCCCCCOC(CC(C)CCC=C(C)C)OCCCCCCCCCCC(C)C
InChI
InChI=1S/C36H72O2/c1-32(2)25-20-16-12-8-10-14-18-22-29-37-36(31-35(7)28-24-27-34(5)6)38-30-23-19-15-11-9-13-17-21-26-33(3)4/h27,32-33,35-36H,8-26,28-31H2,1-7H3
InChIKey
IOROHSYUWTZOFC-UHFFFAOYSA-N
Compound name
1-[3,7-dimethyl-1-(11-methyldodecoxy)oct-6-enoxy]-11-methyldodecane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

536.5532 Da
Monoisotopic Mass

15.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.56048 256.2
[M+Na]+ 559.54242 256.9
[M+NH4]+ 554.58702 257.8
[M+K]+ 575.51636 255.8
[M-H]- 535.54592 241.4
[M+Na-2H]- 557.52787 255.1
[M]+ 536.55265 252.3
[M]- 536.55375 252.3
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

patents stripe