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 314.2
[M+Na]+ 972.66642 325.7
[M-H]- 948.66992 310.5
[M+NH4]+ 967.71102 329.5
[M+K]+ 988.64036 326.8
[M+H-H2O]+ 932.67446 313.1
[M+HCOO]- 994.67540 324.6
[M+CH3COO]- 1008.6911 329.1
[M+Na-2H]- 970.65187 292.3
[M]+ 949.67665 319.5
[M]- 949.67775 319.5
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.