CID 52926213

Ps(p-18:0/14:1(9z))

Structural Information

Molecular Formula
C38H72NO9P
SMILES
CCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\CCCC
InChI
InChI=1S/C38H72NO9P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-31-45-32-35(33-46-49(43,44)47-34-36(39)38(41)42)48-37(40)30-28-26-24-22-20-14-12-10-8-6-4-2/h10,12,29,31,35-36H,3-9,11,13-28,30,32-34,39H2,1-2H3,(H,41,42)(H,43,44)/b12-10-,31-29-/t35-,36+/m1/s1
InChIKey
YNBXSSOSCSLEHH-BAZVANJSSA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-3-[(Z)-octadec-1-enoxy]-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

717.49445 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 718.50173 270.4
[M+Na]+ 740.48367 273.0
[M-H]- 716.48717 264.3
[M+NH4]+ 735.52827 275.1
[M+K]+ 756.45761 273.9
[M+H-H2O]+ 700.49171 260.0
[M+HCOO]- 762.49265 267.6
[M+CH3COO]- 776.50830 281.3
[M+Na-2H]- 738.46912 249.9
[M]+ 717.49390 266.2
[M]- 717.49500 266.2
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.