CID 52924956

Pe(o-16:0/12:0)

Structural Information

Molecular Formula
C33H68NO7P
SMILES
CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC
InChI
InChI=1S/C33H68NO7P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-28-38-30-32(31-40-42(36,37)39-29-27-34)41-33(35)26-24-22-20-18-12-10-8-6-4-2/h32H,3-31,34H2,1-2H3,(H,36,37)/t32-/m1/s1
InChIKey
TXHQKPCKZVOXPK-JGCGQSQUSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

621.4733 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 622.48058 257.3
[M+Na]+ 644.46252 260.1
[M-H]- 620.46602 247.0
[M+NH4]+ 639.50712 258.8
[M+K]+ 660.43646 259.3
[M+H-H2O]+ 604.47056 247.1
[M+HCOO]- 666.47150 260.7
[M+CH3COO]- 680.48715 268.2
[M+Na-2H]- 642.44797 237.5
[M]+ 621.47275 252.9
[M]- 621.47385 252.9
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.