CID 134812382

Phoda-ps

Structural Information

Molecular Formula
C34H62NO12P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCC(/C=C/C=O)O
InChI
InChI=1S/C34H62NO12P/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/h20,22,25,29-31,37H,2-19,21,23-24,26-28,35H2,1H3,(H,40,41)(H,42,43)/b22-20+/t29?,30-,31+/m1/s1
InChIKey
VAEWMEWEXYIQLV-UJEDWZGGSA-N
Compound name
(2S)-2-amino-3-[[(2R)-3-hexadecanoyloxy-2-[(E)-9-hydroxy-12-oxododec-10-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

707.40094 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 708.40822 264.8
[M+Na]+ 730.39016 266.9
[M-H]- 706.39366 265.0
[M+NH4]+ 725.43476 272.8
[M+K]+ 746.36410 266.6
[M+H-H2O]+ 690.39820 255.1
[M+HCOO]- 752.39914 257.4
[M+CH3COO]- 766.41479 274.8
[M+Na-2H]- 728.37561 245.6
[M]+ 707.40039 261.8
[M]- 707.40149 261.8
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.