CID 52926229

Ps(p-18:0/20:1(11z))

Structural Information

Molecular Formula
C44H84NO9P
SMILES
CCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C44H84NO9P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(46)54-41(39-52-55(49,50)53-40-42(45)44(47)48)38-51-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h17,19,35,37,41-42H,3-16,18,20-34,36,38-40,45H2,1-2H3,(H,47,48)(H,49,50)/b19-17-,37-35-/t41-,42+/m1/s1
InChIKey
SYDJKVIRXFWJOF-HTKMYQCZSA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-2-[(Z)-icos-11-enoyl]oxy-3-[(Z)-octadec-1-enoxy]propoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

801.5884 Da
Monoisotopic Mass

12.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 802.59568 289.4
[M+Na]+ 824.57762 291.0
[M-H]- 800.58112 281.0
[M+NH4]+ 819.62222 294.1
[M+K]+ 840.55156 294.4
[M+H-H2O]+ 784.58566 278.5
[M+HCOO]- 846.58660 284.3
[M+CH3COO]- 860.60225 297.1
[M+Na-2H]- 822.56307 266.6
[M]+ 801.58785 285.9
[M]- 801.58895 285.9
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.