CID 53481796

Pgp(16:0/18:0)

Structural Information

Molecular Formula
C40H80O13P2
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](COP(=O)(O)O)O
InChI
InChI=1S/C40H80O13P2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(43)53-38(36-52-55(47,48)51-34-37(41)33-50-54(44,45)46)35-49-39(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h37-38,41H,3-36H2,1-2H3,(H,47,48)(H2,44,45,46)/t37-,38+/m0/s1
InChIKey
MLFQGWUBXMEBIG-QPPIDDCLSA-N
Compound name
[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

830.50745 Da
Monoisotopic Mass

12.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 831.51473 301.6
[M+Na]+ 853.49667 296.7
[M-H]- 829.50017 294.9
[M+NH4]+ 848.54127 307.8
[M+K]+ 869.47061 300.6
[M+H-H2O]+ 813.50471 281.6
[M+HCOO]- 875.50565 296.4
[M+CH3COO]- 889.52130 292.0
[M+Na-2H]- 851.48212 274.0
[M]+ 830.50690 303.1
[M]- 830.50800 303.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.