CID 91695840

Vkrojbavlkfagn-uhfffaoysa-n

Structural Information

Molecular Formula
C18H32O5
SMILES
CCCCCCCCCOC(=O)CCC(=O)OCC1CCCO1
InChI
InChI=1S/C18H32O5/c1-2-3-4-5-6-7-8-13-22-17(19)11-12-18(20)23-15-16-10-9-14-21-16/h16H,2-15H2,1H3
InChIKey
VKROJBAVLKFAGN-UHFFFAOYSA-N
Compound name
1-O-nonyl 4-O-(oxolan-2-ylmethyl) butanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.22498 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.232256 185.7
[M+Na]+ 351.214198 187.0
[M-H]- 327.217704 187.4
[M+NH4]+ 346.258803 199.6
[M+K]+ 367.188138 186.7
[M+H-H2O]+ 311.222240 178.5
[M+HCOO]- 373.223181 203.6
[M+CH3COO]- 387.238831 207.8
[M+Na-2H]- 349.199646 183.5
[M]+ 328.22443142 191.7
[M]- 328.22552858 191.7
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.