CID 56936028

4-methyl-3-heptyl heptadecanoate

Structural Information

Molecular Formula
C25H50O2
SMILES
CCCCCCCCCCCCCCCCC(=O)OC(CC)C(C)CCC
InChI
InChI=1S/C25H50O2/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(26)27-24(7-3)23(4)21-6-2/h23-24H,5-22H2,1-4H3
InChIKey
OBBJXIPPRKTDNK-UHFFFAOYSA-N
Compound name
4-methylheptan-3-yl heptadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.38107 Da
Monoisotopic Mass

11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.38835 211.9
[M+Na]+ 405.37029 211.0
[M-H]- 381.37379 208.8
[M+NH4]+ 400.41489 215.4
[M+K]+ 421.34423 207.5
[M+H-H2O]+ 365.37833 204.1
[M+HCOO]- 427.37927 227.1
[M+CH3COO]- 441.39492 228.6
[M+Na-2H]- 403.35574 205.0
[M]+ 382.38052 220.6
[M]- 382.38162 220.6
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.