CID 52926095

Ps(o-16:0/15:1(9z))

Structural Information

Molecular Formula
C37H72NO9P
SMILES
CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\CCCCC
InChI
InChI=1S/C37H72NO9P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-44-31-34(32-45-48(42,43)46-33-35(38)37(40)41)47-36(39)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h12,14,34-35H,3-11,13,15-33,38H2,1-2H3,(H,40,41)(H,42,43)/b14-12-/t34-,35+/m1/s1
InChIKey
XJDDGRCKBXCKLC-XAAXABFHSA-N
Compound name
(2S)-2-amino-3-[[(2R)-3-hexadecoxy-2-[(Z)-pentadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

705.49445 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.50173 269.4
[M+Na]+ 728.48367 271.5
[M-H]- 704.48717 262.8
[M+NH4]+ 723.52827 273.8
[M+K]+ 744.45761 272.4
[M+H-H2O]+ 688.49171 259.0
[M+HCOO]- 750.49265 266.1
[M+CH3COO]- 764.50830 279.8
[M+Na-2H]- 726.46912 248.7
[M]+ 705.49390 265.2
[M]- 705.49500 265.2
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.