CID 6448205

1-methyl-2-((1-oxoundecyl)oxy)propyl (z)-9-octadecenoate

Structural Information

Molecular Formula
C33H62O4
SMILES
CCCCCCCCCCC(=O)OC(C)C(C)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C33H62O4/c1-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-33(35)37-31(4)30(3)36-32(34)28-26-24-22-14-12-10-8-6-2/h17-18,30-31H,5-16,19-29H2,1-4H3/b18-17-
InChIKey
GVBNNZPQDQTQGZ-ZCXUNETKSA-N
Compound name
3-undecanoyloxybutan-2-yl (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

522.4648 Da
Monoisotopic Mass

13.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.47208 241.7
[M+Na]+ 545.45402 249.4
[M-H]- 521.45752 230.8
[M+NH4]+ 540.49862 247.2
[M+K]+ 561.42796 249.8
[M+H-H2O]+ 505.46206 243.9
[M+HCOO]- 567.46300 244.9
[M+CH3COO]- 581.47865 252.9
[M+Na-2H]- 543.43947 228.9
[M]+ 522.46425 242.6
[M]- 522.46535 242.6
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.