CID 101027512

[(2r)-1-hexadecanoyloxy-3-[hydroxy-[2-[[(2r,3s,4r,5r)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]ethoxy]phosphoryl]oxypropan-2-yl] (z)-octadec-9-enoate

Structural Information

Molecular Formula
C45H86NO13P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC[C@@]1([C@H]([C@@H]([C@@H](CO1)O)O)O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C45H86NO13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-42(49)59-39(35-55-41(48)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)36-58-60(53,54)57-34-33-46-38-45(52)44(51)43(50)40(47)37-56-45/h17-18,39-40,43-44,46-47,50-52H,3-16,19-38H2,1-2H3,(H,53,54)/b18-17-/t39-,40-,43-,44+,45-/m1/s1
InChIKey
CVQQCKWDDYLGBS-QWGOIFMVSA-N
Compound name
[(2R)-1-hexadecanoyloxy-3-[hydroxy-[2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]ethoxy]phosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

879.5837 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 880.59098 302.5
[M+Na]+ 902.57292 300.8
[M-H]- 878.57642 297.5
[M+NH4]+ 897.61752 304.4
[M+K]+ 918.54686 303.1
[M+H-H2O]+ 862.58096 291.3
[M+HCOO]- 924.58190 303.1
[M+CH3COO]- 938.59755 304.0
[M+Na-2H]- 900.55837 276.3
[M]+ 879.58315 299.8
[M]- 879.58425 299.8
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.