CID 165415749

Ps(21:1(13z)/16:0)

Structural Information

Molecular Formula
C43H82NO10P
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C43H82NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-34-41(45)51-36-39(37-52-55(49,50)53-38-40(44)43(47)48)54-42(46)35-33-31-29-27-25-22-16-14-12-10-8-6-4-2/h15,17,39-40H,3-14,16,18-38,44H2,1-2H3,(H,47,48)(H,49,50)/b17-15-/t39-,40+/m1/s1
InChIKey
ZPEQIKKRDUPBEA-SYEJUXSMSA-N
Compound name
(2S)-2-amino-3-[[(2R)-3-[(Z)-henicos-13-enoyl]oxy-2-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

803.5676 Da
Monoisotopic Mass

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 804.57488 289.8
[M+Na]+ 826.55682 291.5
[M-H]- 802.56032 283.9
[M+NH4]+ 821.60142 296.8
[M+K]+ 842.53076 294.9
[M+H-H2O]+ 786.56486 279.7
[M+HCOO]- 848.56580 282.5
[M+CH3COO]- 862.58145 296.6
[M+Na-2H]- 824.54227 267.6
[M]+ 803.56705 287.4
[M]- 803.56815 287.4
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.