CID 52925165

Ps(12:0/18:3(9z,12z,15z))

Structural Information

Molecular Formula
C36H64NO10P
SMILES
CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C36H64NO10P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-35(39)47-32(30-45-48(42,43)46-31-33(37)36(40)41)29-44-34(38)27-25-23-21-19-12-10-8-6-4-2/h5,7,11,13,15-16,32-33H,3-4,6,8-10,12,14,17-31,37H2,1-2H3,(H,40,41)(H,42,43)/b7-5-,13-11-,16-15-/t32-,33+/m1/s1
InChIKey
JOLXDMIPCDTLSF-PVNISGDCSA-N
Compound name
(2S)-2-amino-3-[[(2R)-3-dodecanoyloxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

701.42676 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.43404 263.4
[M+Na]+ 724.41598 267.5
[M-H]- 700.41948 261.8
[M+NH4]+ 719.46058 271.1
[M+K]+ 740.38992 267.0
[M+H-H2O]+ 684.42402 254.0
[M+HCOO]- 746.42496 260.5
[M+CH3COO]- 760.44061 275.9
[M+Na-2H]- 722.40143 244.9
[M]+ 701.42621 259.6
[M]- 701.42731 259.6
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.