CID 3018299

71960-75-3

Structural Information

Molecular Formula
C21H36O5
SMILES
CCCCCCCCCC1=CC=C(C=C1)OCC(COCC(CO)O)O
InChI
InChI=1S/C21H36O5/c1-2-3-4-5-6-7-8-9-18-10-12-21(13-11-18)26-17-20(24)16-25-15-19(23)14-22/h10-13,19-20,22-24H,2-9,14-17H2,1H3
InChIKey
NPQZNYMAMRLSCW-UHFFFAOYSA-N
Compound name
3-[2-hydroxy-3-(4-nonylphenoxy)propoxy]propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

368.2563 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.26358 195.2
[M+Na]+ 391.24552 195.9
[M-H]- 367.24902 192.5
[M+NH4]+ 386.29012 205.1
[M+K]+ 407.21946 192.4
[M+H-H2O]+ 351.25356 187.2
[M+HCOO]- 413.25450 210.1
[M+CH3COO]- 427.27015 212.5
[M+Na-2H]- 389.23097 192.3
[M]+ 368.25575 200.0
[M]- 368.25685 200.0
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