CID 52925812

Ps(22:0/14:1(9z))

Structural Information

Molecular Formula
C42H80NO10P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\CCCC
InChI
InChI=1S/C42H80NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-23-14-12-10-8-6-4-2/h10,12,38-39H,3-9,11,13-37,43H2,1-2H3,(H,46,47)(H,48,49)/b12-10-/t38-,39+/m1/s1
InChIKey
ANTUFZYLJWQYBV-ARXPHXHESA-N
Compound name
(2S)-2-amino-3-[[(2R)-3-docosanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

789.552 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 790.55928 286.5
[M+Na]+ 812.54122 289.3
[M+NH4]+ 807.58582 293.2
[M+K]+ 828.51516 291.0
[M-H]- 788.54472 280.3
[M+Na-2H]- 810.52667 286.4
[M]+ 789.55145 286.4
[M]- 789.55255 286.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe