CID 131820909

Pe-nme(13d5/13m5)

Structural Information

Molecular Formula
C53H94NO10P
SMILES
CCCCCC1=CC(=C(O1)CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC2=C(C(=C(O2)CCCCC)C)C)COP(=O)(O)OCCNC)C
InChI
InChI=1S/C53H94NO10P/c1-7-9-27-33-47-41-44(3)49(62-47)34-29-23-19-15-11-14-18-22-26-32-38-53(56)63-48(43-61-65(57,58)60-40-39-54-6)42-59-52(55)37-31-25-21-17-13-12-16-20-24-30-36-51-46(5)45(4)50(64-51)35-28-10-8-2/h41,48,54H,7-40,42-43H2,1-6H3,(H,57,58)/t48-/m1/s1
InChIKey
XFJAJHUTSXEBML-QSCHNALKSA-N
Compound name
[(2R)-1-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropan-2-yl] 13-(3-methyl-5-pentylfuran-2-yl)tridecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

935.66156 Da
Monoisotopic Mass

13.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 936.66884 309.5
[M+Na]+ 958.65078 319.6
[M-H]- 934.65428 304.2
[M+NH4]+ 953.69538 320.9
[M+K]+ 974.62472 319.9
[M+H-H2O]+ 918.65882 306.7
[M+HCOO]- 980.65976 321.1
[M+CH3COO]- 994.67541 324.3
[M+Na-2H]- 956.63623 286.6
[M]+ 935.66101 313.0
[M]- 935.66211 313.0
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.