CID 86289464

N-palmitoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine(1-)

Structural Information

Molecular Formula
C57H108NO9P
SMILES
CCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C57H108NO9P/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-56(60)64-52-54(67-57(61)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2)53-66-68(62,63)65-51-50-58-55(59)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3/h25-28,54H,4-24,29-53H2,1-3H3,(H,58,59)(H,62,63)/b27-25-,28-26-/t54-/m1/s1
InChIKey
RSIZIZJZWMQYBR-MCBYAYSZSA-N
Compound name
[(2R)-3-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

981.7762 Da
Monoisotopic Mass

20.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 982.78348 334.6
[M+Na]+ 1004.7654 335.8
[M-H]- 980.76892 323.2
[M+NH4]+ 999.81002 343.0
[M+K]+ 1020.7394 344.3
[M+H-H2O]+ 964.77346 324.3
[M+HCOO]- 1026.7744 327.9
[M+CH3COO]- 1040.7901 330.0
[M+Na-2H]- 1002.7509 308.2
[M]+ 981.77565 335.3
[M]- 981.77675 335.3
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.