CID 134812383

Pkoda-ps

Structural Information

Molecular Formula
C34H60NO12P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCC(=O)/C=C/C=O
InChI
InChI=1S/C34H60NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-23-32(38)44-26-30(27-45-48(42,43)46-28-31(35)34(40)41)47-33(39)24-19-16-13-14-17-21-29(37)22-20-25-36/h20,22,25,30-31H,2-19,21,23-24,26-28,35H2,1H3,(H,40,41)(H,42,43)/b22-20+/t30-,31+/m1/s1
InChIKey
OAWJRISMKSJRGX-HTDDROIZSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-[(E)-9,12-dioxododec-10-enoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

705.3853 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.39258 265.1
[M+Na]+ 728.37452 268.8
[M-H]- 704.37802 266.6
[M+NH4]+ 723.41912 275.8
[M+K]+ 744.34846 268.1
[M+H-H2O]+ 688.38256 256.7
[M+HCOO]- 750.38350 260.1
[M+CH3COO]- 764.39915 276.1
[M+Na-2H]- 726.35997 247.0
[M]+ 705.38475 263.3
[M]- 705.38585 263.3
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.