CID 171119230

Am-pe(16:0/18:0)

Structural Information

Molecular Formula
C45H88NO13P
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCNC[C@@]1([C@H]([C@@H]([C@@H](CO1)O)O)O)O
InChI
InChI=1S/C45H88NO13P/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/h39-40,43-44,46-47,50-52H,3-38H2,1-2H3,(H,53,54)/t39-,40-,43-,44+,45-/m1/s1
InChIKey
QLHGMDCRNBQTHK-AHJAKLPMSA-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] octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

881.5993 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 882.60658 305.0
[M+Na]+ 904.58852 302.7
[M-H]- 880.59202 299.2
[M+NH4]+ 899.63312 306.6
[M+K]+ 920.56246 305.5
[M+H-H2O]+ 864.59656 293.7
[M+HCOO]- 926.59750 304.7
[M+CH3COO]- 940.61315 304.9
[M+Na-2H]- 902.57397 278.3
[M]+ 881.59875 302.4
[M]- 881.59985 302.4
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.