CID 52926227

Ps(p-18:0/19:1(9z))

Structural Information

Molecular Formula
C43H82NO9P
SMILES
CCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\CCCCCCCCC
InChI
InChI=1S/C43H82NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(45)53-40(38-51-54(48,49)52-39-41(44)43(46)47)37-50-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19,21,34,36,40-41H,3-18,20,22-33,35,37-39,44H2,1-2H3,(H,46,47)(H,48,49)/b21-19-,36-34-/t40-,41+/m1/s1
InChIKey
LKKUTKGCRFISOZ-IOZNLBCKSA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-2-[(Z)-nonadec-9-enoyl]oxy-3-[(Z)-octadec-1-enoxy]propoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

787.5727 Da
Monoisotopic Mass

12.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 788.57998 286.3
[M+Na]+ 810.56192 288.0
[M-H]- 786.56542 278.3
[M+NH4]+ 805.60652 291.0
[M+K]+ 826.53586 291.0
[M+H-H2O]+ 770.56996 275.5
[M+HCOO]- 832.57090 281.6
[M+CH3COO]- 846.58655 294.5
[M+Na-2H]- 808.54737 263.9
[M]+ 787.57215 282.7
[M]- 787.57325 282.7
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.