CID 52925302

1-hexadecanoyl-2-tridecanoyl-glycero-3-phosphoserine

Structural Information

Molecular Formula
C35H68NO10P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCCCCC
InChI
InChI=1S/C35H68NO10P/c1-3-5-7-9-11-13-15-16-17-19-20-22-24-26-33(37)43-28-31(29-44-47(41,42)45-30-32(36)35(39)40)46-34(38)27-25-23-21-18-14-12-10-8-6-4-2/h31-32H,3-30,36H2,1-2H3,(H,39,40)(H,41,42)/t31-,32+/m1/s1
InChIKey
PPPXWZCGCKFSHB-ZWXJPIIXSA-N
Compound name
(2S)-2-amino-3-[[(2R)-3-hexadecanoyloxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

693.45807 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 694.46535 266.3
[M+Na]+ 716.44729 268.7
[M-H]- 692.45079 262.5
[M+NH4]+ 711.49189 273.0
[M+K]+ 732.42123 269.3
[M+H-H2O]+ 676.45533 256.8
[M+HCOO]- 738.45627 261.3
[M+CH3COO]- 752.47192 276.9
[M+Na-2H]- 714.43274 246.7
[M]+ 693.45752 263.0
[M]- 693.45862 263.0
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.