CID 52926186

Ps(p-16:0/14:1(9z))

Structural Information

Molecular Formula
C36H68NO9P
SMILES
CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\CCCC
InChI
InChI=1S/C36H68NO9P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-43-30-33(31-44-47(41,42)45-32-34(37)36(39)40)46-35(38)28-26-24-22-20-18-14-12-10-8-6-4-2/h10,12,27,29,33-34H,3-9,11,13-26,28,30-32,37H2,1-2H3,(H,39,40)(H,41,42)/b12-10-,29-27-/t33-,34+/m1/s1
InChIKey
JDRPUQRDJJJMKZ-SESCVYHBSA-N
Compound name
(2S)-2-amino-3-[[(2R)-3-[(Z)-hexadec-1-enoxy]-2-[(Z)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

689.4632 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 690.47048 263.9
[M+Na]+ 712.45242 266.8
[M-H]- 688.45592 258.5
[M+NH4]+ 707.49702 268.6
[M+K]+ 728.42636 266.9
[M+H-H2O]+ 672.46046 253.7
[M+HCOO]- 734.46140 261.9
[M+CH3COO]- 748.47705 275.9
[M+Na-2H]- 710.43787 244.2
[M]+ 689.46265 259.5
[M]- 689.46375 259.5
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.