CID 6435864

37281-78-0

Structural Information

Molecular Formula
C25H48O3
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC(C)COCCCC
InChI
InChI=1S/C25H48O3/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(26)28-24(3)23-27-22-7-5-2/h13-14,24H,4-12,15-23H2,1-3H3/b14-13-
InChIKey
MADFMOIGWCHQBP-YPKPFQOOSA-N
Compound name
1-butoxypropan-2-yl (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

15
Patents

396.36035 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.36763 212.5
[M+Na]+ 419.34957 212.1
[M-H]- 395.35307 209.4
[M+NH4]+ 414.39417 215.3
[M+K]+ 435.32351 208.0
[M+H-H2O]+ 379.35761 204.4
[M+HCOO]- 441.35855 223.8
[M+CH3COO]- 455.37420 228.2
[M+Na-2H]- 417.33502 207.0
[M]+ 396.35980 222.5
[M]- 396.36090 222.5
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

patents stripe