CID 52926274

Ps(p-16:0/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C44H74NO9P
SMILES
CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C44H74NO9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-43(46)54-41(39-52-55(49,50)53-40-42(45)44(47)48)38-51-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,24,26,30,32,35,37,41-42H,3-4,6,8-10,12,14-16,18,20,23,25,27-29,31,33-34,36,38-40,45H2,1-2H3,(H,47,48)(H,49,50)/b7-5-,13-11-,19-17-,22-21-,26-24-,32-30-,37-35-/t41-,42+/m1/s1
InChIKey
GOVUBFPOGYDDRL-KRFNCUEWSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-hexadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

791.51013 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 792.51741 279.5
[M+Na]+ 814.49935 284.2
[M-H]- 790.50285 275.4
[M+NH4]+ 809.54395 285.9
[M+K]+ 830.47329 285.2
[M+H-H2O]+ 774.50739 268.9
[M+HCOO]- 836.50833 278.7
[M+CH3COO]- 850.52398 291.4
[M+Na-2H]- 812.48480 259.3
[M]+ 791.50958 275.1
[M]- 791.51068 275.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.