CID 6483057

Noladin ether

Structural Information

Molecular Formula
C23H40O3
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CO)CO
InChI
InChI=1S/C23H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-23(21-24)22-25/h6-7,9-10,12-13,15-16,23-25H,2-5,8,11,14,17-22H2,1H3/b7-6-,10-9-,13-12-,16-15-
InChIKey
CUJUUWXZAQHCNC-DOFZRALJSA-N
Compound name
2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoxy]propane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

44
References

2171
Patents

364.29776 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.30504 200.2
[M+Na]+ 387.28698 200.7
[M-H]- 363.29048 194.7
[M+NH4]+ 382.33158 211.5
[M+K]+ 403.26092 193.7
[M+H-H2O]+ 347.29502 193.1
[M+HCOO]- 409.29596 215.9
[M+CH3COO]- 423.31161 213.6
[M+Na-2H]- 385.27243 196.2
[M]+ 364.29721 204.7
[M]- 364.29831 204.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe