CID 52926242

Ps(p-20:0/15:0)

Structural Information

Molecular Formula
C41H80NO9P
SMILES
CCCCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCCCCCCC
InChI
InChI=1S/C41H80NO9P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-48-35-38(36-49-52(46,47)50-37-39(42)41(44)45)51-40(43)33-31-29-27-25-23-16-14-12-10-8-6-4-2/h32,34,38-39H,3-31,33,35-37,42H2,1-2H3,(H,44,45)(H,46,47)/b34-32-/t38-,39+/m1/s1
InChIKey
QFFKZNGLLXWJIK-VHNNSRNBSA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-3-[(Z)-icos-1-enoxy]-2-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

761.55707 Da
Monoisotopic Mass

12.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 762.56435 282.3
[M+Na]+ 784.54629 283.7
[M-H]- 760.54979 274.1
[M+NH4]+ 779.59089 286.6
[M+K]+ 800.52023 286.3
[M+H-H2O]+ 744.55433 271.5
[M+HCOO]- 806.55527 277.4
[M+CH3COO]- 820.57092 290.4
[M+Na-2H]- 782.53174 260.1
[M]+ 761.55652 278.6
[M]- 761.55762 278.6
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

No patent data available for this compound.