CID 131820929

Pe-nme(9d3/9d5)

Structural Information

Molecular Formula
C44H76NO10P
SMILES
CCCCCC1=C(C(=C(O1)CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC2=C(C(=C(O2)CCC)C)C)COP(=O)(O)OCCNC)C)C
InChI
InChI=1S/C44H76NO10P/c1-8-10-19-25-40-36(5)37(6)42(55-40)27-21-16-12-14-18-23-29-44(47)53-38(33-52-56(48,49)51-31-30-45-7)32-50-43(46)28-22-17-13-11-15-20-26-41-35(4)34(3)39(54-41)24-9-2/h38,45H,8-33H2,1-7H3,(H,48,49)/t38-/m1/s1
InChIKey
VGDDWCSEYRXVDP-KXQOOQHDSA-N
Compound name
[(2R)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] 9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

809.5207 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 810.52798 283.1
[M+Na]+ 832.50992 294.7
[M-H]- 808.51342 281.6
[M+NH4]+ 827.55452 294.9
[M+K]+ 848.48386 291.7
[M+H-H2O]+ 792.51796 281.0
[M+HCOO]- 854.51890 298.3
[M+CH3COO]- 868.53455 303.3
[M+Na-2H]- 830.49537 263.5
[M]+ 809.52015 285.5
[M]- 809.52125 285.5
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.