CID 171119224

Am-lpe(0:0/18:2(9z,12z))

Structural Information

Molecular Formula
C29H54NO12P
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OCCNC[C@@]1([C@H]([C@@H]([C@@H](CO1)O)O)O)O
InChI
InChI=1S/C29H54NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(33)42-24(20-31)21-41-43(37,38)40-19-18-30-23-29(36)28(35)27(34)25(32)22-39-29/h6-7,9-10,24-25,27-28,30-32,34-36H,2-5,8,11-23H2,1H3,(H,37,38)/b7-6-,10-9-/t24-,25-,27-,28+,29-/m1/s1
InChIKey
KNRFKFMOXXUORD-RWFLJOILSA-N
Compound name
[(2R)-1-hydroxy-3-[hydroxy-[2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]ethoxy]phosphoryl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

639.3384 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 640.34568 244.5
[M+Na]+ 662.32762 244.6
[M-H]- 638.33112 243.1
[M+NH4]+ 657.37222 242.2
[M+K]+ 678.30156 240.1
[M+H-H2O]+ 622.33566 233.2
[M+HCOO]- 684.33660 252.6
[M+CH3COO]- 698.35225 257.3
[M+Na-2H]- 660.31307 224.0
[M]+ 639.33785 237.4
[M]- 639.33895 237.4
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.