CID 131823171

Pgp(a-13:0/a-21:0)

Structural Information

Molecular Formula
C40H80O13P2
SMILES
CCC(C)CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)CC)COP(=O)(O)OC[C@H](COP(=O)(O)O)O
InChI
InChI=1S/C40H80O13P2/c1-5-35(3)27-23-19-15-13-11-9-7-8-10-12-14-16-22-26-30-40(43)53-38(34-52-55(47,48)51-32-37(41)31-50-54(44,45)46)33-49-39(42)29-25-21-18-17-20-24-28-36(4)6-2/h35-38,41H,5-34H2,1-4H3,(H,47,48)(H2,44,45,46)/t35?,36?,37-,38+/m0/s1
InChIKey
HDXLRGPJHMPUQZ-FKTBZTESSA-N
Compound name
[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 18-methylicosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

830.50745 Da
Monoisotopic Mass

11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 831.51473 301.2
[M+Na]+ 853.49667 297.3
[M-H]- 829.50017 297.3
[M+NH4]+ 848.54127 310.4
[M+K]+ 869.47061 302.1
[M+H-H2O]+ 813.50471 282.3
[M+HCOO]- 875.50565 291.1
[M+CH3COO]- 889.52130 293.1
[M+Na-2H]- 851.48212 274.9
[M]+ 830.50690 303.7
[M]- 830.50800 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

literature stripe

Patent stripe

No patent data available for this compound.