CID 52925225

Ps(14:1(9z)/16:1(9z))

Structural Information

Molecular Formula
C36H66NO10P
SMILES
CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C36H66NO10P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-35(39)47-32(30-45-48(42,43)46-31-33(37)36(40)41)29-44-34(38)27-25-23-21-19-17-14-12-10-8-6-4-2/h10,12-13,15,32-33H,3-9,11,14,16-31,37H2,1-2H3,(H,40,41)(H,42,43)/b12-10-,15-13-/t32-,33+/m1/s1
InChIKey
IJQBOHHFZKCJAZ-HRMWFDNFSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2
Patents

703.44244 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 704.44972 265.3
[M+Na]+ 726.43166 268.8
[M-H]- 702.43516 262.9
[M+NH4]+ 721.47626 272.7
[M+K]+ 742.40560 268.9
[M+H-H2O]+ 686.43970 255.9
[M+HCOO]- 748.44064 261.6
[M+CH3COO]- 762.45629 277.2
[M+Na-2H]- 724.41711 246.4
[M]+ 703.44189 261.8
[M]- 703.44299 261.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe