CID 52926241

Ps(p-20:0/14:1(9z))

Structural Information

Molecular Formula
C40H76NO9P
SMILES
CCCCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\CCCC
InChI
InChI=1S/C40H76NO9P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-33-47-34-37(35-48-51(45,46)49-36-38(41)40(43)44)50-39(42)32-30-28-26-24-22-14-12-10-8-6-4-2/h10,12,31,33,37-38H,3-9,11,13-30,32,34-36,41H2,1-2H3,(H,43,44)(H,45,46)/b12-10-,33-31-/t37-,38+/m1/s1
InChIKey
GXFCFPKSRFBMCJ-SKUOEUMTSA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-3-[(Z)-icos-1-enoxy]-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

745.52576 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 746.53304 276.8
[M+Na]+ 768.51498 279.1
[M-H]- 744.51848 269.9
[M+NH4]+ 763.55958 281.5
[M+K]+ 784.48892 280.8
[M+H-H2O]+ 728.52302 266.3
[M+HCOO]- 790.52396 273.2
[M+CH3COO]- 804.53961 286.6
[M+Na-2H]- 766.50043 255.5
[M]+ 745.52521 272.8
[M]- 745.52631 272.8
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.