CID 52925203

Ps(14:0/13:0)

Structural Information

Molecular Formula
C33H64NO10P
SMILES
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCCCCC
InChI
InChI=1S/C33H64NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-31(35)41-26-29(27-42-45(39,40)43-28-30(34)33(37)38)44-32(36)25-23-21-19-16-14-12-10-8-6-4-2/h29-30H,3-28,34H2,1-2H3,(H,37,38)(H,39,40)/t29-,30+/m1/s1
InChIKey
XPLSATPKIREHDR-IHLOFXLRSA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-3-tetradecanoyloxy-2-tridecanoyloxypropoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

665.42676 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 666.43404 259.6
[M+Na]+ 688.41598 262.4
[M-H]- 664.41948 256.7
[M+NH4]+ 683.46058 266.4
[M+K]+ 704.38992 262.1
[M+H-H2O]+ 648.42402 250.4
[M+HCOO]- 710.42496 255.4
[M+CH3COO]- 724.44061 271.6
[M+Na-2H]- 686.40143 240.8
[M]+ 665.42621 256.2
[M]- 665.42731 256.2
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

No patent data available for this compound.