CID 9546806

1,2-dihexanoyl-sn-glycero-3-phosphoethanolamine

Structural Information

Molecular Formula
C17H34NO8P
SMILES
CCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC
InChI
InChI=1S/C17H34NO8P/c1-3-5-7-9-16(19)23-13-15(26-17(20)10-8-6-4-2)14-25-27(21,22)24-12-11-18/h15H,3-14,18H2,1-2H3,(H,21,22)/t15-/m1/s1
InChIKey
PELYUHWUVHDSSU-OAHLLOKOSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexanoyloxypropyl] hexanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

10
References

293
Patents

411.2022 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.20948 200.7
[M+Na]+ 434.19142 207.0
[M-H]- 410.19492 199.6
[M+NH4]+ 429.23602 205.5
[M+K]+ 450.16536 199.6
[M+H-H2O]+ 394.19946 193.3
[M+HCOO]- 456.20040 209.1
[M+CH3COO]- 470.21605 224.0
[M+Na-2H]- 432.17687 188.9
[M]+ 411.20165 197.0
[M]- 411.20275 197.0
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