CID 52925166

Ps(12:0/18:4(6z,9z,12z,15z))

Structural Information

Molecular Formula
C36H62NO10P
SMILES
CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C36H62NO10P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-35(39)47-32(30-45-48(42,43)46-31-33(37)36(40)41)29-44-34(38)27-25-23-21-19-12-10-8-6-4-2/h5,7,11,13,15-16,18,20,32-33H,3-4,6,8-10,12,14,17,19,21-31,37H2,1-2H3,(H,40,41)(H,42,43)/b7-5-,13-11-,16-15-,20-18-/t32-,33+/m1/s1
InChIKey
CSIWWWUMEQKZRR-QWMSTBEHSA-N
Compound name
(2S)-2-amino-3-[[(2R)-3-dodecanoyloxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

699.41113 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 700.41841 261.5
[M+Na]+ 722.40035 266.2
[M-H]- 698.40385 260.7
[M+NH4]+ 717.44495 269.6
[M+K]+ 738.37429 265.3
[M+H-H2O]+ 682.40839 252.2
[M+HCOO]- 744.40933 259.5
[M+CH3COO]- 758.42498 274.7
[M+Na-2H]- 720.38580 243.5
[M]+ 699.41058 257.6
[M]- 699.41168 257.6
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