CID 86289561

1-hexadecyl-2-glutaryl-sn-glycero-3-phosphocholine(1-)

Structural Information

Molecular Formula
C29H59NO9P
SMILES
CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC(=O)O
InChI
InChI=1S/C29H58NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-36-25-27(39-29(33)21-19-20-28(31)32)26-38-40(34,35)37-24-22-30(2,3)4/h27H,5-26H2,1-4H3,(H-,31,32,34,35)/p+1/t27-/m1/s1
InChIKey
GWFNYULHWQKAID-HHHXNRCGSA-O
Compound name
2-[[(2R)-2-(4-carboxybutanoyloxy)-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

596.39276 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.40004 246.1
[M+Na]+ 619.38198 248.2
[M-H]- 595.38548 244.0
[M+NH4]+ 614.42658 252.7
[M+K]+ 635.35592 245.9
[M+H-H2O]+ 579.39002 231.5
[M+HCOO]- 641.39096 253.8
[M+CH3COO]- 655.40661 253.7
[M+Na-2H]- 617.36743 228.8
[M]+ 596.39221 243.4
[M]- 596.39331 243.4
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.