CID 171119236

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

Structural Information

Molecular Formula
C47H88NO13P
SMILES
CCCCCCCCCCCCCCCCCC(=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\C/C=C\CCCCC
InChI
InChI=1S/C47H88NO13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(50)57-37-41(61-44(51)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-60-62(55,56)59-36-35-48-40-47(54)46(53)45(52)42(49)39-58-47/h12,14,18,20,41-42,45-46,48-49,52-54H,3-11,13,15-17,19,21-40H2,1-2H3,(H,55,56)/b14-12-,20-18-/t41-,42-,45-,46+,47-/m1/s1
InChIKey
PANKHCOMXNRFEY-ZTHPJUQHSA-N
Compound name
[(2R)-3-[hydroxy-[2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]ethoxy]phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

905.5993 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 906.60658 306.2
[M+Na]+ 928.58852 304.7
[M-H]- 904.59202 301.3
[M+NH4]+ 923.63312 308.4
[M+K]+ 944.56246 307.5
[M+H-H2O]+ 888.59656 294.9
[M+HCOO]- 950.59750 306.9
[M+CH3COO]- 964.61315 308.1
[M+Na-2H]- 926.57397 279.8
[M]+ 905.59875 303.7
[M]- 905.59985 303.7
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.