CID 52925211

Ps(14:0/19:1(9z))

Structural Information

Molecular Formula
C39H74NO10P
SMILES
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\CCCCCCCCC
InChI
InChI=1S/C39H74NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-31-38(42)50-35(33-48-51(45,46)49-34-36(40)39(43)44)32-47-37(41)30-28-26-24-22-20-14-12-10-8-6-4-2/h17-18,35-36H,3-16,19-34,40H2,1-2H3,(H,43,44)(H,45,46)/b18-17-/t35-,36+/m1/s1
InChIKey
DPACWRGRYUTTDT-ZKMUQLHUSA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-2-[(Z)-nonadec-9-enoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

747.505 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 748.51228 277.2
[M+Na]+ 770.49422 279.5
[M-H]- 746.49772 272.7
[M+NH4]+ 765.53882 284.2
[M+K]+ 786.46816 281.3
[M+H-H2O]+ 730.50226 267.4
[M+HCOO]- 792.50320 271.4
[M+CH3COO]- 806.51885 286.3
[M+Na-2H]- 768.47967 256.5
[M]+ 747.50445 274.2
[M]- 747.50555 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.