CID 5283538

1-hexadecanoyl-2-(9z-octadecenoyl)-sn-glycero-3-pyrophosphate

Structural Information

Molecular Formula
C37H72O11P2
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C37H72O11P2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(39)47-35(34-46-50(43,44)48-49(40,41)42)33-45-36(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35H,3-16,19-34H2,1-2H3,(H,43,44)(H2,40,41,42)/b18-17-/t35-/m1/s1
InChIKey
KGPOTEGAEDLRDC-QEJMHMKOSA-N
Compound name
[(2R)-1-hexadecanoyloxy-3-[hydroxy(phosphonooxy)phosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

754.455 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.46228 281.2
[M+Na]+ 777.44422 279.1
[M-H]- 753.44772 274.4
[M+NH4]+ 772.48882 287.2
[M+K]+ 793.41816 280.9
[M+H-H2O]+ 737.45226 262.1
[M+HCOO]- 799.45320 282.7
[M+CH3COO]- 813.46885 281.2
[M+Na-2H]- 775.42967 256.6
[M]+ 754.45445 280.7
[M]- 754.45555 280.7
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.