CID 5314006

1-behenoyl-2-hydroxy-sn-glycero-3-phosphocholine

Structural Information

Molecular Formula
C30H63NO7P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)O
InChI
InChI=1S/C30H62NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)36-27-29(32)28-38-39(34,35)37-26-25-31(2,3)4/h29,32H,5-28H2,1-4H3/p+1/t29-/m1/s1
InChIKey
UIINDYGXBHJQHX-GDLZYMKVSA-O
Compound name
2-[[(2R)-3-docosanoyloxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

206
Patents

580.4342 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.44148 247.8
[M+Na]+ 603.42342 249.6
[M-H]- 579.42692 241.8
[M+NH4]+ 598.46802 251.0
[M+K]+ 619.39736 247.8
[M+H-H2O]+ 563.43146 232.1
[M+HCOO]- 625.43240 256.9
[M+CH3COO]- 639.44805 253.3
[M+Na-2H]- 601.40887 229.5
[M]+ 580.43365 244.1
[M]- 580.43475 244.1
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

No patent data available for this compound.