CID 52925359

Ps(17:1(9z)/13:0)

Structural Information

Molecular Formula
C36H68NO10P
SMILES
CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C36H68NO10P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-34(38)44-29-32(30-45-48(42,43)46-31-33(37)36(40)41)47-35(39)28-26-24-22-19-14-12-10-8-6-4-2/h15-16,32-33H,3-14,17-31,37H2,1-2H3,(H,40,41)(H,42,43)/b16-15-/t32-,33+/m1/s1
InChIKey
HNCLEOPLOULAGW-XRQUXGQMSA-N
Compound name
(2S)-2-amino-3-[[(2R)-3-[(Z)-heptadec-9-enoyl]oxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

705.45807 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.46535 267.4
[M+Na]+ 728.44729 270.3
[M-H]- 704.45079 264.1
[M+NH4]+ 723.49189 274.5
[M+K]+ 744.42123 270.8
[M+H-H2O]+ 688.45533 257.9
[M+HCOO]- 750.45627 262.9
[M+CH3COO]- 764.47192 278.4
[M+Na-2H]- 726.43274 247.9
[M]+ 705.45752 264.1
[M]- 705.45862 264.1
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.