CID 52925159

Ps(12:0/16:1(9z))

Structural Information

Molecular Formula
C34H64NO10P
SMILES
CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C34H64NO10P/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-26-33(37)45-30(28-43-46(40,41)44-29-31(35)34(38)39)27-42-32(36)25-23-21-19-17-12-10-8-6-4-2/h13-14,30-31H,3-12,15-29,35H2,1-2H3,(H,38,39)(H,40,41)/b14-13-/t30-,31+/m1/s1
InChIKey
QGJMKDSWQDYRRR-GIWIAANRSA-N
Compound name
(2S)-2-amino-3-[[(2R)-3-dodecanoyloxy-2-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

677.42676 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 678.43404 260.8
[M+Na]+ 700.41598 264.0
[M-H]- 676.41948 258.3
[M+NH4]+ 695.46058 267.9
[M+K]+ 716.38992 263.7
[M+H-H2O]+ 660.42402 251.5
[M+HCOO]- 722.42496 257.1
[M+CH3COO]- 736.44061 273.0
[M+Na-2H]- 698.40143 242.1
[M]+ 677.42621 257.3
[M]- 677.42731 257.3
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.