CID 52924870

Pe(21:0/13:0)

Structural Information

Molecular Formula
C39H78NO8P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCC
InChI
InChI=1S/C39H78NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-23-14-12-10-8-6-4-2/h37H,3-36,40H2,1-2H3,(H,43,44)/t37-/m1/s1
InChIKey
XVAAIKCUSQHYOC-DIPNUNPCSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tridecanoyloxypropyl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

719.5465 Da
Monoisotopic Mass

11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 720.55378 277.7
[M+Na]+ 742.53572 280.0
[M-H]- 718.53922 268.0
[M+NH4]+ 737.58032 281.8
[M+K]+ 758.50966 281.7
[M+H-H2O]+ 702.54376 267.6
[M+HCOO]- 764.54470 277.1
[M+CH3COO]- 778.56035 285.6
[M+Na-2H]- 740.52117 256.2
[M]+ 719.54595 274.2
[M]- 719.54705 274.2
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.