CID 52926131

Ps(o-20:0/13:0)

Structural Information

Molecular Formula
C39H78NO9P
SMILES
CCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCCCCC
InChI
InChI=1S/C39H78NO9P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-46-33-36(34-47-50(44,45)48-35-37(40)39(42)43)49-38(41)31-29-27-25-23-14-12-10-8-6-4-2/h36-37H,3-35,40H2,1-2H3,(H,42,43)(H,44,45)/t36-,37+/m1/s1
InChIKey
BJYDKVDBVMSMSX-AARKOHAPSA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-3-icosoxy-2-tridecanoyloxypropoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

735.54144 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 736.54872 278.2
[M+Na]+ 758.53066 279.3
[M-H]- 734.53416 270.0
[M+NH4]+ 753.57526 282.2
[M+K]+ 774.50460 281.6
[M+H-H2O]+ 718.53870 267.6
[M+HCOO]- 780.53964 273.2
[M+CH3COO]- 794.55529 286.3
[M+Na-2H]- 756.51611 256.2
[M]+ 735.54089 274.5
[M]- 735.54199 274.5
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.