CID 44150991

Isononyl isooctadecanoate

Structural Information

Molecular Formula
C27H54O2
SMILES
CC(C)CCCCCCCCCCCCCCC(=O)OCCCCCCC(C)C
InChI
InChI=1S/C27H54O2/c1-25(2)21-17-13-11-9-7-5-6-8-10-12-14-19-23-27(28)29-24-20-16-15-18-22-26(3)4/h25-26H,5-24H2,1-4H3
InChIKey
YHAWVLBERDUQFR-UHFFFAOYSA-N
Compound name
7-methyloctyl 16-methylheptadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

410.41238 Da
Monoisotopic Mass

11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.419656 220.8
[M+Na]+ 433.401598 219.0
[M-H]- 409.405104 217.3
[M+NH4]+ 428.446203 222.7
[M+K]+ 449.375538 215.0
[M+H-H2O]+ 393.409640 212.6
[M+HCOO]- 455.410581 226.8
[M+CH3COO]- 469.426231 234.4
[M+Na-2H]- 431.387046 212.8
[M]+ 410.41183142 230.2
[M]- 410.41292858 230.2
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