CID 5313414

1-octadecanoyl-2-propionyl-sn-glycero-3-phosphocholine

Structural Information

Molecular Formula
C29H59NO8P
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC
InChI
InChI=1S/C29H58NO8P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29(32)35-25-27(38-28(31)7-2)26-37-39(33,34)36-24-23-30(3,4)5/h27H,6-26H2,1-5H3/p+1/t27-/m1/s1
InChIKey
BTUFMQGOQOCKKM-HHHXNRCGSA-O
Compound name
2-[hydroxy-[(2R)-3-octadecanoyloxy-2-propanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

580.3978 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.40508 245.5
[M+Na]+ 603.38702 249.2
[M-H]- 579.39052 243.4
[M+NH4]+ 598.43162 253.7
[M+K]+ 619.36096 246.9
[M+H-H2O]+ 563.39506 232.0
[M+HCOO]- 625.39600 255.1
[M+CH3COO]- 639.41165 253.6
[M+Na-2H]- 601.37247 229.2
[M]+ 580.39725 243.6
[M]- 580.39835 243.6
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

patents stripe