CID 131819743

Ps(18:1(11z)/18:0)

Structural Information

Molecular Formula
C42H80NO10P
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C42H80NO10P/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/h13,15,38-39H,3-12,14,16-37,43H2,1-2H3,(H,46,47)(H,48,49)/b15-13-/t38-,39+/m1/s1
InChIKey
OWIQDHDCLGBOFU-SALCBGBZSA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-2-octadecanoyloxy-3-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 286.7
[M+Na]+ 812.54122 288.6
[M-H]- 788.54472 281.1
[M+NH4]+ 807.58582 293.7
[M+K]+ 828.51516 291.5
[M+H-H2O]+ 772.54926 276.6
[M+HCOO]- 834.55020 279.8
[M+CH3COO]- 848.56585 294.1
[M+Na-2H]- 810.52667 264.8
[M]+ 789.55145 284.1
[M]- 789.55255 284.1
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.