CID 52924963

Pe(o-16:0/17:1(9z))

Structural Information

Molecular Formula
C38H76NO7P
SMILES
CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCCCCC
InChI
InChI=1S/C38H76NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(40)46-37(36-45-47(41,42)44-34-32-39)35-43-33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15,17,37H,3-14,16,18-36,39H2,1-2H3,(H,41,42)/b17-15-/t37-/m1/s1
InChIKey
LDSPELKUOUZSNN-HTWJHTIYSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] (Z)-heptadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

689.53595 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 690.54323 271.7
[M+Na]+ 712.52517 274.2
[M-H]- 688.52867 260.2
[M+NH4]+ 707.56977 273.4
[M+K]+ 728.49911 275.0
[M+H-H2O]+ 672.53321 261.0
[M+HCOO]- 734.53415 274.0
[M+CH3COO]- 748.54980 280.6
[M+Na-2H]- 710.51062 250.4
[M]+ 689.53540 267.3
[M]- 689.53650 267.3
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.