CID 131819701

Ps(18:1(9z)/18:1(11z))

Structural Information

Molecular Formula
C42H78NO10P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C42H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16-17,19,38-39H,3-13,15,18,20-37,43H2,1-2H3,(H,46,47)(H,48,49)/b16-14-,19-17-/t38-,39+/m1/s1
InChIKey
IFROUBJMBWKLSX-IKAKNFMTSA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

787.5363 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 788.54358 284.4
[M+Na]+ 810.52552 287.6
[M+NH4]+ 805.57012 291.1
[M+K]+ 826.49946 289.2
[M-H]- 786.52902 278.9
[M+Na-2H]- 808.51097 284.7
[M]+ 787.53575 284.5
[M]- 787.53685 284.5
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.