CID 134812386

Phooa-ps

Structural Information

Molecular Formula
C30H54NO12P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCC(/C=C/C=O)O
InChI
InChI=1S/C30H54NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-28(34)40-22-26(23-41-44(38,39)42-24-27(31)30(36)37)43-29(35)20-15-17-25(33)18-16-21-32/h16,18,21,25-27,33H,2-15,17,19-20,22-24,31H2,1H3,(H,36,37)(H,38,39)/b18-16+/t25?,26-,27+/m1/s1
InChIKey
YGJICKUNAISIDS-SBPHMWCGSA-N
Compound name
(2S)-2-amino-3-[[(2R)-3-hexadecanoyloxy-2-[(E)-5-hydroxy-8-oxooct-6-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

651.3384 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 652.34568 251.5
[M+Na]+ 674.32762 254.3
[M-H]- 650.33112 253.2
[M+NH4]+ 669.37222 259.6
[M+K]+ 690.30156 252.3
[M+H-H2O]+ 634.33566 242.2
[M+HCOO]- 696.33660 245.7
[M+CH3COO]- 710.35225 264.2
[M+Na-2H]- 672.31307 233.9
[M]+ 651.33785 248.0
[M]- 651.33895 248.0
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.