CID 131820935

Pe-nme(9d5/13d5)

Structural Information

Molecular Formula
C50H88NO10P
SMILES
CCCCCC1=C(C(=C(O1)CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC2=C(C(=C(O2)CCCCC)C)C)COP(=O)(O)OCCNC)C)C
InChI
InChI=1S/C50H88NO10P/c1-8-10-24-30-45-40(3)42(5)47(60-45)32-26-20-16-14-12-13-15-17-23-29-35-50(53)59-44(39-58-62(54,55)57-37-36-51-7)38-56-49(52)34-28-22-19-18-21-27-33-48-43(6)41(4)46(61-48)31-25-11-9-2/h44,51H,8-39H2,1-7H3,(H,54,55)/t44-/m1/s1
InChIKey
QJEDFYHGJHUKFD-USYZEHPZSA-N
Compound name
[(2R)-1-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropan-2-yl] 13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

893.61456 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 894.62184 305.6
[M+Na]+ 916.60378 306.9
[M+NH4]+ 911.64838 308.3
[M+K]+ 932.57772 308.1
[M-H]- 892.60728 295.5
[M+Na-2H]- 914.58923 302.8
[M]+ 893.61401 304.1
[M]- 893.61511 304.1
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.