CID 42626874

Chebi:138211

Structural Information

Molecular Formula
C31H63NO8P
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC
InChI
InChI=1S/C31H62NO8P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-24-30(33)37-27-29(40-31(34)23-9-7-2)28-39-41(35,36)38-26-25-32(3,4)5/h29H,6-28H2,1-5H3/p+1/t29-/m1/s1
InChIKey
MPCREWBYZXMEFD-GDLZYMKVSA-O
Compound name
2-[hydroxy-[(2R)-3-octadecanoyloxy-2-pentanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

608.42914 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.43642 252.5
[M+Na]+ 631.41836 255.8
[M-H]- 607.42186 249.6
[M+NH4]+ 626.46296 260.7
[M+K]+ 647.39230 254.3
[M+H-H2O]+ 591.42640 238.7
[M+HCOO]- 653.42734 261.2
[M+CH3COO]- 667.44299 259.2
[M+Na-2H]- 629.40381 235.4
[M]+ 608.42859 250.6
[M]- 608.42969 250.6
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

No patent data available for this compound.