CID 131820908

Chebi:184411

Structural Information

Molecular Formula
C54H96NO10P
SMILES
CCCCCC1=C(C(=C(O1)CCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC)OC(=O)CCCCCCCCCCCCC2=C(C(=C(O2)CCCCC)C)C)C)C
InChI
InChI=1S/C54H96NO10P/c1-8-10-28-34-49-44(3)46(5)51(64-49)36-30-24-20-16-12-14-18-22-26-32-38-53(56)60-42-48(43-62-66(58,59)61-41-40-55-7)63-54(57)39-33-27-23-19-15-13-17-21-25-31-37-52-47(6)45(4)50(65-52)35-29-11-9-2/h48,55H,8-43H2,1-7H3,(H,58,59)/t48-/m1/s1
InChIKey
LBVHTELILAZDHC-QSCHNALKSA-N
Compound name
[(2R)-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] 13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

949.6772 Da
Monoisotopic Mass

14.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 950.68448 313.8
[M+Na]+ 972.66642 323.6
[M-H]- 948.66992 308.6
[M+NH4]+ 967.71102 325.5
[M+K]+ 988.64036 324.7
[M+H-H2O]+ 932.67446 310.8
[M+HCOO]- 994.67540 325.1
[M+CH3COO]- 1008.6911 328.1
[M+Na-2H]- 970.65187 290.5
[M]+ 949.67665 317.5
[M]- 949.67775 317.5
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.