CID 3507014

91381-58-7

Structural Information

Molecular Formula
C28H44O10
SMILES
CC(C)(COC(=O)CCCCCOC(=O)C=C)COC(=O)C(C)(C)COC(=O)CCCCCOC(=O)C=C
InChI
InChI=1S/C28H44O10/c1-7-22(29)34-17-13-9-11-15-24(31)36-19-27(3,4)20-38-26(33)28(5,6)21-37-25(32)16-12-10-14-18-35-23(30)8-2/h7-8H,1-2,9-21H2,3-6H3
InChIKey
HTMMMSIQFWMMIJ-UHFFFAOYSA-N
Compound name
[3-[2,2-dimethyl-3-(6-prop-2-enoyloxyhexanoyloxy)propanoyl]oxy-2,2-dimethylpropyl] 6-prop-2-enoyloxyhexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1697
Patents

540.29346 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.30074 226.4
[M+Na]+ 563.28268 234.2
[M-H]- 539.28618 231.0
[M+NH4]+ 558.32728 242.5
[M+K]+ 579.25662 233.8
[M+H-H2O]+ 523.29072 227.4
[M+HCOO]- 585.29166 234.0
[M+CH3COO]- 599.30731 247.1
[M+Na-2H]- 561.26813 217.1
[M]+ 540.29291 232.0
[M]- 540.29401 232.0
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