CID 131821816

Pe-nme2(13m5/13d5)

Structural Information

Molecular Formula
C54H96NO10P
SMILES
CCCCCC1=CC(=C(O1)CCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCCCCCC2=C(C(=C(O2)CCCCC)C)C)C
InChI
InChI=1S/C54H96NO10P/c1-8-10-28-34-48-42-45(3)50(63-48)35-30-24-20-16-12-14-18-22-26-32-38-53(56)60-43-49(44-62-66(58,59)61-41-40-55(6)7)64-54(57)39-33-27-23-19-15-13-17-21-25-31-37-52-47(5)46(4)51(65-52)36-29-11-9-2/h42,49H,8-41,43-44H2,1-7H3,(H,58,59)/t49-/m1/s1
InChIKey
AZTHXNWRIVEUOC-ANFMRNGASA-N
Compound name
[(2R)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]propyl] 13-(3-methyl-5-pentylfuran-2-yl)tridecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

949.6772 Da
Monoisotopic Mass

14.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 950.68448 318.8
[M+Na]+ 972.66642 319.9
[M+NH4]+ 967.71102 323.1
[M+K]+ 988.64036 322.2
[M-H]- 948.66992 308.2
[M+Na-2H]- 970.65187 315.2
[M]+ 949.67665 317.6
[M]- 949.67775 317.6
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.