CID 5283541

Pne(16:0/18:1)

Structural Information

Molecular Formula
C39H76NO7P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(CCN)O)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C39H76NO7P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)47-37(36-46-48(43,44)34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37H,3-16,19-36,40H2,1-2H3,(H,43,44)/b18-17-/t37-/m1/s1
InChIKey
ITQDKQBSRNKQCX-OTMQOFQLSA-N
Compound name
2-aminoethyl-[(2R)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

701.53595 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.54323 271.8
[M+Na]+ 724.52517 275.3
[M-H]- 700.52867 262.4
[M+NH4]+ 719.56977 275.5
[M+K]+ 740.49911 276.6
[M+H-H2O]+ 684.53321 261.7
[M+HCOO]- 746.53415 272.2
[M+CH3COO]- 760.54980 282.7
[M+Na-2H]- 722.51062 251.3
[M]+ 701.53540 267.6
[M]- 701.53650 267.6
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.