CID 134812360

Pa-pe

Structural Information

Molecular Formula
C30H58NO10P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCC(=O)O
InChI
InChI=1S/C30H58NO10P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21-29(34)38-25-27(26-40-42(36,37)39-24-23-31)41-30(35)22-19-16-13-14-17-20-28(32)33/h27H,2-26,31H2,1H3,(H,32,33)(H,36,37)/t27-/m1/s1
InChIKey
QDOXOJQNTFOXPO-HHHXNRCGSA-N
Compound name
9-[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl]oxy-9-oxononanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

623.3798 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.38708 250.2
[M+Na]+ 646.36902 253.0
[M-H]- 622.37252 246.9
[M+NH4]+ 641.41362 255.4
[M+K]+ 662.34296 250.9
[M+H-H2O]+ 606.37706 240.7
[M+HCOO]- 668.37800 249.6
[M+CH3COO]- 682.39365 262.7
[M+Na-2H]- 644.35447 231.9
[M]+ 623.37925 246.1
[M]- 623.38035 246.1
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.