CID 11824075

(2s)-3-[(z)-octadec-1-enoxy]propane-1,2-diol

Structural Information

Molecular Formula
C21H42O3
SMILES
CCCCCCCCCCCCCCCC/C=C\OC[C@H](CO)O
InChI
InChI=1S/C21H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h17-18,21-23H,2-16,19-20H2,1H3/b18-17-/t21-/m0/s1
InChIKey
WXWPBUKRBCYIMR-OGLOHFSISA-N
Compound name
(2S)-3-[(Z)-octadec-1-enoxy]propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

342.3134 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.320676 195.8
[M+Na]+ 365.302618 195.9
[M-H]- 341.306124 190.4
[M+NH4]+ 360.347223 207.9
[M+K]+ 381.276558 191.3
[M+H-H2O]+ 325.310660 188.6
[M+HCOO]- 387.311601 211.5
[M+CH3COO]- 401.327251 212.0
[M+Na-2H]- 363.288066 192.6
[M]+ 342.31285142 201.8
[M]- 342.31394858 201.8
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