CID 52925964

Ps(21:0/13:0)

Structural Information

Molecular Formula
C40H78NO10P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCCCCC
InChI
InChI=1S/C40H78NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-38(42)48-33-36(34-49-52(46,47)50-35-37(41)40(44)45)51-39(43)32-30-28-26-23-14-12-10-8-6-4-2/h36-37H,3-35,41H2,1-2H3,(H,44,45)(H,46,47)/t36-,37+/m1/s1
InChIKey
IVYGUUVJGFRRLV-AARKOHAPSA-N
Compound name
(2S)-2-amino-3-[[(2R)-3-henicosanoyloxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

763.5363 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 764.54358 282.6
[M+Na]+ 786.52552 284.1
[M-H]- 762.52902 276.9
[M+NH4]+ 781.57012 289.2
[M+K]+ 802.49946 286.8
[M+H-H2O]+ 746.53356 272.6
[M+HCOO]- 808.53450 275.5
[M+CH3COO]- 822.55015 290.0
[M+Na-2H]- 784.51097 260.9
[M]+ 763.53575 279.9
[M]- 763.53685 279.9
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.