CID 42607463

1-tridecanoyl-sn-glycero-3-phosphoethanolamine

Structural Information

Molecular Formula
C18H38NO7P
SMILES
CCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O
InChI
InChI=1S/C18H38NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-18(21)24-15-17(20)16-26-27(22,23)25-14-13-19/h17,20H,2-16,19H2,1H3,(H,22,23)/t17-/m1/s1
InChIKey
IJTWJFQIBBDJJI-QGZVFWFLSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] tridecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

411.2386 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.24588 202.5
[M+Na]+ 434.22782 207.0
[M-H]- 410.23132 197.6
[M+NH4]+ 429.27242 202.3
[M+K]+ 450.20176 200.0
[M+H-H2O]+ 394.23586 193.0
[M+HCOO]- 456.23680 210.3
[M+CH3COO]- 470.25245 223.2
[M+Na-2H]- 432.21327 188.8
[M]+ 411.23805 197.2
[M]- 411.23915 197.2
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