CID 52925342

Ps(17:0/17:2(9z,12z))

Structural Information

Molecular Formula
C40H74NO10P
SMILES
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\C/C=C\CCCC
InChI
InChI=1S/C40H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(42)48-33-36(34-49-52(46,47)50-35-37(41)40(44)45)51-39(43)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h10,12,16,18,36-37H,3-9,11,13-15,17,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/b12-10-,18-16-/t36-,37+/m1/s1
InChIKey
WMHYXHCGCVISIK-RVTLCWJJSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-heptadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

759.505 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 760.51228 278.3
[M+Na]+ 782.49422 281.1
[M-H]- 758.49772 274.3
[M+NH4]+ 777.53882 285.6
[M+K]+ 798.46816 282.7
[M+H-H2O]+ 742.50226 268.4
[M+HCOO]- 804.50320 273.0
[M+CH3COO]- 818.51885 287.7
[M+Na-2H]- 780.47967 257.7
[M]+ 759.50445 275.2
[M]- 759.50555 275.2
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