CID 52925162

Ps(12:0/17:2(9z,12z))

Structural Information

Molecular Formula
C35H64NO10P
SMILES
CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\C/C=C\CCCC
InChI
InChI=1S/C35H64NO10P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-34(38)46-31(29-44-47(41,42)45-30-32(36)35(39)40)28-43-33(37)26-24-22-20-18-12-10-8-6-4-2/h9,11,14-15,31-32H,3-8,10,12-13,16-30,36H2,1-2H3,(H,39,40)(H,41,42)/b11-9-,15-14-/t31-,32+/m1/s1
InChIKey
XJIDRPZAONMAGD-JKHFDAINSA-N
Compound name
(2S)-2-amino-3-[[(2R)-3-dodecanoyloxy-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

689.42676 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 690.43404 262.1
[M+Na]+ 712.41598 265.7
[M-H]- 688.41948 260.0
[M+NH4]+ 707.46058 269.5
[M+K]+ 728.38992 265.3
[M+H-H2O]+ 672.42402 252.8
[M+HCOO]- 734.42496 258.8
[M+CH3COO]- 748.44061 274.5
[M+Na-2H]- 710.40143 243.5
[M]+ 689.42621 258.4
[M]- 689.42731 258.4
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.