CID 52925192

Ps(13:0/19:1(9z))

Structural Information

Molecular Formula
C38H72NO10P
SMILES
CCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\CCCCCCCCC
InChI
InChI=1S/C38H72NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-37(41)49-34(32-47-50(44,45)48-33-35(39)38(42)43)31-46-36(40)29-27-25-23-21-14-12-10-8-6-4-2/h17-18,34-35H,3-16,19-33,39H2,1-2H3,(H,42,43)(H,44,45)/b18-17-/t34-,35+/m1/s1
InChIKey
KPBRREAXXGLLNW-AGIHVSFLSA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-2-[(Z)-nonadec-9-enoyl]oxy-3-tridecanoyloxypropoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

733.4894 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 734.49668 273.9
[M+Na]+ 756.47862 276.5
[M-H]- 732.48212 269.9
[M+NH4]+ 751.52322 281.0
[M+K]+ 772.45256 277.8
[M+H-H2O]+ 716.48666 264.3
[M+HCOO]- 778.48760 268.6
[M+CH3COO]- 792.50325 283.7
[M+Na-2H]- 754.46407 253.6
[M]+ 733.48885 270.8
[M]- 733.48995 270.8
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.