CID 52926138

Ps(o-20:0/17:1(9z))

Structural Information

Molecular Formula
C43H84NO9P
SMILES
CCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\CCCCCCC
InChI
InChI=1S/C43H84NO9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-50-37-40(38-51-54(48,49)52-39-41(44)43(46)47)53-42(45)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h16,18,40-41H,3-15,17,19-39,44H2,1-2H3,(H,46,47)(H,48,49)/b18-16-/t40-,41+/m1/s1
InChIKey
ATQLZAZHNZQPGD-JLECJNSQSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-[(Z)-heptadec-9-enoyl]oxy-3-icosoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

789.5884 Da
Monoisotopic Mass

12.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 790.59568 288.6
[M+Na]+ 812.57762 289.7
[M-H]- 788.58112 279.7
[M+NH4]+ 807.62222 292.9
[M+K]+ 828.55156 293.1
[M+H-H2O]+ 772.58566 277.6
[M+HCOO]- 834.58660 282.9
[M+CH3COO]- 848.60225 295.6
[M+Na-2H]- 810.56307 265.6
[M]+ 789.58785 285.1
[M]- 789.58895 285.1
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.