CID 52926268

Ps(p-16:0/20:4(5z,8z,11z,14z))

Structural Information

Molecular Formula
C42H74NO9P
SMILES
CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C42H74NO9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(44)52-39(37-50-53(47,48)51-38-40(43)42(45)46)36-49-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,33,35,39-40H,3-10,12,14-16,18,20,23-25,27,29-32,34,36-38,43H2,1-2H3,(H,45,46)(H,47,48)/b13-11-,19-17-,22-21-,28-26-,35-33-/t39-,40+/m1/s1
InChIKey
UUMYUCJPIGBXQK-HYDFVGPPSA-N
Compound name
(2S)-2-amino-3-[[(2R)-3-[(Z)-hexadec-1-enoxy]-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

767.51013 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 768.51741 277.0
[M+Na]+ 790.49935 280.7
[M-H]- 766.50285 271.9
[M+NH4]+ 785.54395 282.7
[M+K]+ 806.47329 281.9
[M+H-H2O]+ 750.50739 266.4
[M+HCOO]- 812.50833 275.2
[M+CH3COO]- 826.52398 288.4
[M+Na-2H]- 788.48480 256.5
[M]+ 767.50958 272.7
[M]- 767.51068 272.7
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

patents stripe